smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCC1([NH3+])CCNCC1 675073710 537789494 /nfs/dbraw/zinc/78/94/94/537789494.db2.gz MULUGBMJSQQARD-UHFFFAOYSA-N 1 3 138.214 0.091 10 30 ACEEHO C#CCC1(N)CC[NH2+]CC1 675073710 537789499 /nfs/dbraw/zinc/78/94/99/537789499.db2.gz MULUGBMJSQQARD-UHFFFAOYSA-N 1 3 138.214 0.091 10 30 ACEEHO C#CCC1([NH3+])CCN(CC)CC1 675073496 537789890 /nfs/dbraw/zinc/78/98/90/537789890.db2.gz KKBVDOXNCYYVLH-UHFFFAOYSA-N 1 3 166.268 0.823 10 30 ACEEHO C#CCCCC1=C[C@H]([NH3+])CNC1 675077358 537801007 /nfs/dbraw/zinc/80/10/07/537801007.db2.gz CXDBQWRMHGVRBV-JTQLQIEISA-N 1 3 164.252 0.647 10 30 ACEEHO C=CCC1=C[C@@H]([NH3+])CNC1 675076950 537793010 /nfs/dbraw/zinc/79/30/10/537793010.db2.gz HUUTXGVNARYNNQ-MRVPVSSYSA-N 1 3 138.214 0.419 10 30 ACEEHO C=CCC1=C[C@H]([NH3+])CNC1 675076951 537795684 /nfs/dbraw/zinc/79/56/84/537795684.db2.gz HUUTXGVNARYNNQ-QMMMGPOBSA-N 1 3 138.214 0.419 10 30 ACEEHO C=C(C)CC1=C[C@H]([NH3+])CNC1 675077499 537797632 /nfs/dbraw/zinc/79/76/32/537797632.db2.gz FROPUXLNFSXUAB-VIFPVBQESA-N 1 3 152.241 0.810 10 30 ACEEHO C#CCCCC1=C[C@@H]([NH3+])CNC1 675077359 537799412 /nfs/dbraw/zinc/79/94/12/537799412.db2.gz CXDBQWRMHGVRBV-SNVBAGLBSA-N 1 3 164.252 0.647 10 30 ACEEHO C=C(C)CC1=C[C@@H]([NH3+])CNC1 675077497 537799793 /nfs/dbraw/zinc/79/97/93/537799793.db2.gz FROPUXLNFSXUAB-SECBINFHSA-N 1 3 152.241 0.810 10 30 ACEEHO C#CC1([NH3+])CCN(C(C)C)CC1 685946746 537820643 /nfs/dbraw/zinc/82/06/43/537820643.db2.gz BQHDQDLFKGXDJS-UHFFFAOYSA-N 1 3 166.268 0.821 10 30 ACEEHO CC(C#CC(=O)OC(C)(C)C)C[NH3+] 685953036 537837391 /nfs/dbraw/zinc/83/73/91/537837391.db2.gz IUZRMDIDYJXALF-QMMMGPOBSA-N 1 3 183.251 0.926 10 30 ACEEHO CC(C#CC(=O)OC(C)(C)C)C[NH3+] 685953033 537838325 /nfs/dbraw/zinc/83/83/25/537838325.db2.gz IUZRMDIDYJXALF-MRVPVSSYSA-N 1 3 183.251 0.926 10 30 ACEEHO CC[NH2+]CC(C)C#CC(=O)OCC 685953753 537839473 /nfs/dbraw/zinc/83/94/73/537839473.db2.gz PNXDUQZPMIFCKH-SECBINFHSA-N 1 3 183.251 0.799 10 30 ACEEHO CCOC(=O)C#CC(C)C[NH2+]C 685953676 537839986 /nfs/dbraw/zinc/83/99/86/537839986.db2.gz OIYGCCOUQHTMQR-QMMMGPOBSA-N 1 3 169.224 0.408 10 30 ACEEHO CC[NH2+]CC(C)C#CC(=O)OCC 685953754 537840049 /nfs/dbraw/zinc/84/00/49/537840049.db2.gz PNXDUQZPMIFCKH-VIFPVBQESA-N 1 3 183.251 0.799 10 30 ACEEHO CCOC(=O)C#CC(C)C[NH2+]C 685953670 537840062 /nfs/dbraw/zinc/84/00/62/537840062.db2.gz OIYGCCOUQHTMQR-MRVPVSSYSA-N 1 3 169.224 0.408 10 30 ACEEHO C[NH2+]CC(C)C#CC(=O)OC 685954200 537843673 /nfs/dbraw/zinc/84/36/73/537843673.db2.gz GTXDZBFYQHUHJI-ZETCQYMHSA-N 1 3 155.197 0.018 10 30 ACEEHO CC[NH2+]CC(C)C#CC(=O)OC 685954300 537844406 /nfs/dbraw/zinc/84/44/06/537844406.db2.gz MJFVDPWDBSHKMU-MRVPVSSYSA-N 1 3 169.224 0.408 10 30 ACEEHO CC[NH2+]CC(C)C#CC(=O)OC 685954301 537844815 /nfs/dbraw/zinc/84/48/15/537844815.db2.gz MJFVDPWDBSHKMU-QMMMGPOBSA-N 1 3 169.224 0.408 10 30 ACEEHO C[NH2+]CC(C)C#CC(=O)OC 685954199 537846479 /nfs/dbraw/zinc/84/64/79/537846479.db2.gz GTXDZBFYQHUHJI-SSDOTTSWSA-N 1 3 155.197 0.018 10 30 ACEEHO CCOC(=O)C#CC(C)C[NH3+] 685954664 537847491 /nfs/dbraw/zinc/84/74/91/537847491.db2.gz YBEPEUCOFWOUTD-SSDOTTSWSA-N 1 3 155.197 0.148 10 30 ACEEHO CCOC(=O)C#CC(C)C[NH3+] 685954665 537849110 /nfs/dbraw/zinc/84/91/10/537849110.db2.gz YBEPEUCOFWOUTD-ZETCQYMHSA-N 1 3 155.197 0.148 10 30 ACEEHO C#CC(=O)C1[C@H](C[NH3+])C1(F)F 685962144 537865711 /nfs/dbraw/zinc/86/57/11/537865711.db2.gz WFFDIEKKXILOPS-NJGYIYPDSA-N 1 3 159.135 0.029 10 30 ACEEHO C#CC(=O)C1[C@H](C[NH3+])C1(F)F 685962145 537867901 /nfs/dbraw/zinc/86/79/01/537867901.db2.gz WFFDIEKKXILOPS-UJURSFKZSA-N 1 3 159.135 0.029 10 30 ACEEHO C#CC(=O)C1[C@@H](C[NH3+])C1(F)F 685962143 537868005 /nfs/dbraw/zinc/86/80/05/537868005.db2.gz WFFDIEKKXILOPS-INEUFUBQSA-N 1 3 159.135 0.029 10 30 ACEEHO C#CC(=O)C1[C@@H](C[NH3+])C1(F)F 685962146 537868106 /nfs/dbraw/zinc/86/81/06/537868106.db2.gz WFFDIEKKXILOPS-XINAWCOVSA-N 1 3 159.135 0.029 10 30 ACEEHO C#CCCN[C@@](C)(C[NH3+])CCOC 125229993 571909663 /nfs/dbraw/zinc/90/96/63/571909663.db2.gz YFGDSQSPPYEMOQ-SNVBAGLBSA-N 1 3 184.283 0.353 10 30 ACEEHO C#CCCN[C@H](C[NH3+])CCSC 125229196 571910279 /nfs/dbraw/zinc/91/02/79/571910279.db2.gz RQWPCROZUCDOBJ-VIFPVBQESA-N 1 3 186.324 0.680 10 30 ACEEHO C=CC[NH2+]CCN1CCN(C)[C@@H](C)C1 82485230 572039799 /nfs/dbraw/zinc/03/97/99/572039799.db2.gz NPUCMXKBLXVIJT-NSHDSACASA-N 1 3 197.326 0.398 10 30 ACEEHO C#CCCN1CC[C@H](C[NH2+]C)C1 82419890 572026150 /nfs/dbraw/zinc/02/61/50/572026150.db2.gz RMGOXKMFDVVUGB-SNVBAGLBSA-N 1 3 166.268 0.551 10 30 ACEEHO C=C(C)CN[C@@]1(C[NH3+])CCOC[C@@H]1C 300954447 572141000 /nfs/dbraw/zinc/14/10/00/572141000.db2.gz FRPBIDBBZXSGCA-WDEREUQCSA-N 1 3 198.310 0.906 10 30 ACEEHO C=CCN[C@@]1(C[NH3+])CCN(C2CC2)C1 83759138 572388915 /nfs/dbraw/zinc/38/89/15/572388915.db2.gz MQRMWXOMVAWJPY-LLVKDONJSA-N 1 3 195.310 0.328 10 30 ACEEHO C=CC[NH2+][C@@]1(CN)CCN(C2CC2)C1 83759138 572388918 /nfs/dbraw/zinc/38/89/18/572388918.db2.gz MQRMWXOMVAWJPY-LLVKDONJSA-N 1 3 195.310 0.328 10 30 ACEEHO C=C[C@@H](C)NC[C@H](C)C[NH3+] 306423136 572662460 /nfs/dbraw/zinc/66/24/60/572662460.db2.gz AYYKBORDCSFTCI-HTQZYQBOSA-N 1 3 142.246 0.745 10 30 ACEEHO C=C[C@@H](C)[NH2+]C[C@H](C)CN 306423136 572662461 /nfs/dbraw/zinc/66/24/61/572662461.db2.gz AYYKBORDCSFTCI-HTQZYQBOSA-N 1 3 142.246 0.745 10 30 ACEEHO CC(C)[C@@H](C)C[NH2+]CC#CCN 717457042 573499678 /nfs/dbraw/zinc/49/96/78/573499678.db2.gz NABBSCJMRNBGIP-JTQLQIEISA-N 1 3 168.284 0.830 10 30 ACEEHO C=C(C)CN(CC)C[C@H]1COC[C@@H]1[NH3+] 85375158 572734097 /nfs/dbraw/zinc/73/40/97/572734097.db2.gz KTDBCMXZBXEADI-QWRGUYRKSA-N 1 3 198.310 0.858 10 30 ACEEHO C=C(C)CN(CC)C[C@@H]1COC[C@@H]1[NH3+] 85375157 572735905 /nfs/dbraw/zinc/73/59/05/572735905.db2.gz KTDBCMXZBXEADI-MNOVXSKESA-N 1 3 198.310 0.858 10 30 ACEEHO C=C(C[NH2+]C)CN1CCN(C)[C@H](C)C1 299967724 572915959 /nfs/dbraw/zinc/91/59/59/572915959.db2.gz YXZOWFMBOGBBJL-LLVKDONJSA-N 1 3 197.326 0.398 10 30 ACEEHO C=CCOCCN[C@@H]1CC[C@H]([NH3+])C1 308203366 572930917 /nfs/dbraw/zinc/93/09/17/572930917.db2.gz WXEFIMGPINXYLV-VHSXEESVSA-N 1 3 184.283 0.658 10 30 ACEEHO C#CC[NH2+][C@H](CN)CC(C)(C)OC 234583267 572943825 /nfs/dbraw/zinc/94/38/25/572943825.db2.gz PYWSKAGAGFRCAD-VIFPVBQESA-N 1 3 184.283 0.352 10 30 ACEEHO CN1CCC([C@@H]([NH3+])CS)CC1 258205556 572996173 /nfs/dbraw/zinc/99/61/73/572996173.db2.gz PWHJZMZMKLORRE-QMMMGPOBSA-N 1 3 174.313 0.585 10 30 ACEEHO C=C(C)CC[NH2+]CCCN 104588171 573041766 /nfs/dbraw/zinc/04/17/66/573041766.db2.gz QLAMSOFPMFVZLD-UHFFFAOYSA-N 1 3 142.246 0.891 10 30 ACEEHO CC(C#N)[S@](=O)CC(C)(C)[NH3+] 88071749 573061680 /nfs/dbraw/zinc/06/16/80/573061680.db2.gz VDLGBRDXIPDGMP-KGFZYKRKSA-N 1 3 174.269 0.384 10 30 ACEEHO CC(C)[N@@H+]1CC[C@H]([C@@H](N)CS)C1 257955421 573139407 /nfs/dbraw/zinc/13/94/07/573139407.db2.gz ATJOJENWFUGIAP-IUCAKERBSA-N 1 3 188.340 0.974 10 30 ACEEHO CC(C)[N@H+]1CC[C@H]([C@@H](N)CS)C1 257955421 573139411 /nfs/dbraw/zinc/13/94/11/573139411.db2.gz ATJOJENWFUGIAP-IUCAKERBSA-N 1 3 188.340 0.974 10 30 ACEEHO CN[C@H](CC#N)C1CC[NH+](C)CC1 259362102 573192919 /nfs/dbraw/zinc/19/29/19/573192919.db2.gz LCGKSHOWTUCTCJ-SNVBAGLBSA-N 1 3 181.283 0.830 10 30 ACEEHO C#CC[C@@H](CC)[NH2+][C@@H](C)C1CNC1 686242555 573253885 /nfs/dbraw/zinc/25/38/85/573253885.db2.gz BTRKQEQPRFJAGY-GXSJLCMTSA-N 1 3 180.295 0.986 10 30 ACEEHO C#CC[C@@H](CC)N[C@@H](C)C1C[NH2+]C1 686242555 573253892 /nfs/dbraw/zinc/25/38/92/573253892.db2.gz BTRKQEQPRFJAGY-GXSJLCMTSA-N 1 3 180.295 0.986 10 30 ACEEHO C#CC[C@H](C)NC[C@H](O)C[N@@H+](C)CC 308530915 573261213 /nfs/dbraw/zinc/26/12/13/573261213.db2.gz QNJMELOCXQTACA-QWRGUYRKSA-N 1 3 198.310 0.300 10 30 ACEEHO C#CC[C@H](C)NC[C@H](O)C[N@H+](C)CC 308530915 573261218 /nfs/dbraw/zinc/26/12/18/573261218.db2.gz QNJMELOCXQTACA-QWRGUYRKSA-N 1 3 198.310 0.300 10 30 ACEEHO CCN1CCC[C@@H]1C#CC[NH2+]C 258273708 573272830 /nfs/dbraw/zinc/27/28/30/573272830.db2.gz SBEVRFKQEWWONX-JTQLQIEISA-N 1 3 166.268 0.694 10 30 ACEEHO C=C(C[NH3+])[C@@H]1CCCCN1 258281669 573286348 /nfs/dbraw/zinc/28/63/48/573286348.db2.gz SOFXVBLZJKEGNC-QMMMGPOBSA-N 1 3 140.230 0.643 10 30 ACEEHO CNCC#C[C@@H]1CC[N@@H+](C(C)C)C1 258280034 573288425 /nfs/dbraw/zinc/28/84/25/573288425.db2.gz SNLLVCQIBHNBBB-LLVKDONJSA-N 1 3 180.295 0.940 10 30 ACEEHO CNCC#C[C@@H]1CC[N@H+](C(C)C)C1 258280034 573288429 /nfs/dbraw/zinc/28/84/29/573288429.db2.gz SNLLVCQIBHNBBB-LLVKDONJSA-N 1 3 180.295 0.940 10 30 ACEEHO CCN1CC[C@H]([C@@H]([NH3+])CS)C1 257995439 573296700 /nfs/dbraw/zinc/29/67/00/573296700.db2.gz DLMCYWJXHVFELL-YUMQZZPRSA-N 1 3 174.313 0.585 10 30 ACEEHO C[N@@H+]1CCCC[C@H]1CC#CCN 258001087 573314379 /nfs/dbraw/zinc/31/43/79/573314379.db2.gz ALQCRUYSSXCTJM-SNVBAGLBSA-N 1 3 166.268 0.823 10 30 ACEEHO C[N@H+]1CCCC[C@H]1CC#CCN 258001087 573314383 /nfs/dbraw/zinc/31/43/83/573314383.db2.gz ALQCRUYSSXCTJM-SNVBAGLBSA-N 1 3 166.268 0.823 10 30 ACEEHO CO[C@]1(C)CCN(CC#CC[NH3+])C1 717425946 573440695 /nfs/dbraw/zinc/44/06/95/573440695.db2.gz CYGQQNPRJUQPGC-SNVBAGLBSA-N 1 3 182.267 0.059 10 30 ACEEHO CCO[C@H]1CCN(CC#CC[NH3+])C1 717425907 573443235 /nfs/dbraw/zinc/44/32/35/573443235.db2.gz CHDOYUVJGNOVEG-JTQLQIEISA-N 1 3 182.267 0.059 10 30 ACEEHO CC(C)C1(C[NH2+]CC#CCN)CC1 717425906 573443585 /nfs/dbraw/zinc/44/35/85/573443585.db2.gz CGJMDINZLXNJKN-UHFFFAOYSA-N 1 3 180.295 0.974 10 30 ACEEHO NCC#CCC1CC[NH2+]CC1 258352152 573451840 /nfs/dbraw/zinc/45/18/40/573451840.db2.gz YNIOKIGLHGSFFA-UHFFFAOYSA-N 1 3 152.241 0.338 10 30 ACEEHO C[C@@H]1C[C@@H](C[NH2+]CC#CCN)[C@@H](C)O1 717428109 573454800 /nfs/dbraw/zinc/45/48/00/573454800.db2.gz ZVNNNXCZMJMSAM-MXWKQRLJSA-N 1 3 196.294 0.352 10 30 ACEEHO CC1(C2([NH2+]CC#CCN)CC2)CC1 717438215 573459327 /nfs/dbraw/zinc/45/93/27/573459327.db2.gz XBDXOZWMLALOJH-UHFFFAOYSA-N 1 3 178.279 0.871 10 30 ACEEHO CO[C@H](C)CN(CC#CC[NH3+])C(C)C 717438616 573459461 /nfs/dbraw/zinc/45/94/61/573459461.db2.gz ZYUZFEJNMIUGDA-LLVKDONJSA-N 1 3 198.310 0.694 10 30 ACEEHO CO[C@H]1CCC[C@H]1NCC#CC[NH3+] 717436568 573460536 /nfs/dbraw/zinc/46/05/36/573460536.db2.gz ACEAQAHGPWEWRU-ZJUUUORDSA-N 1 3 182.267 0.106 10 30 ACEEHO NCC#CC[NH2+]CC[C@@H]1CCCO1 717438222 573460570 /nfs/dbraw/zinc/46/05/70/573460570.db2.gz XBOKDUVRYYDIEA-JTQLQIEISA-N 1 3 182.267 0.107 10 30 ACEEHO C=C(CN)C[N@H+]1CCC[C@H]1C[C@H](C)O 308593003 573471787 /nfs/dbraw/zinc/47/17/87/573471787.db2.gz PZMGDZIENNSRQL-QWRGUYRKSA-N 1 3 198.310 0.737 10 30 ACEEHO C=C(CN)C[N@@H+]1CCC[C@H]1C[C@H](C)O 308593003 573471792 /nfs/dbraw/zinc/47/17/92/573471792.db2.gz PZMGDZIENNSRQL-QWRGUYRKSA-N 1 3 198.310 0.737 10 30 ACEEHO C=C(C[NH3+])CN1CCC[C@H]1C[C@H](C)O 308593003 573471795 /nfs/dbraw/zinc/47/17/95/573471795.db2.gz PZMGDZIENNSRQL-QWRGUYRKSA-N 1 3 198.310 0.737 10 30 ACEEHO CCO[C@H]1CCCN(CC#CC[NH3+])C1 717457795 573498275 /nfs/dbraw/zinc/49/82/75/573498275.db2.gz ZEFHNRDROVRKBP-NSHDSACASA-N 1 3 196.294 0.449 10 30 ACEEHO C#CCN(CC1CC1)C[C@@H](C)C[NH3+] 130246243 573499181 /nfs/dbraw/zinc/49/91/81/573499181.db2.gz KSSQPQFOWPLXQT-JTQLQIEISA-N 1 3 180.295 0.926 10 30 ACEEHO C#CCN(C)CC[C@@H]1CCC[NH2+]C1 130297809 573512108 /nfs/dbraw/zinc/51/21/08/573512108.db2.gz CZBBFEIMDNBBMC-NSHDSACASA-N 1 3 180.295 0.941 10 30 ACEEHO C#CCCN[C@H]1CC[NH2+]C[C@@H]1C 307465186 572504639 /nfs/dbraw/zinc/50/46/39/572504639.db2.gz MNGAEUMJNMYDTL-UWVGGRQHSA-N 1 3 166.268 0.597 10 30 ACEEHO C#CCN(CC)C[C@H]1CC[C@H](C[NH3+])O1 130384307 573513922 /nfs/dbraw/zinc/51/39/22/573513922.db2.gz XIDJAKOTJYMBPX-GHMZBOCLSA-N 1 3 196.294 0.448 10 30 ACEEHO C=C[C@@H](N)CC[NH+]1CCCC1 307650954 572680699 /nfs/dbraw/zinc/68/06/99/572680699.db2.gz HXYDVXGFVJGMEA-SECBINFHSA-N 1 3 154.257 0.986 10 30 ACEEHO C#CCN(CC)C[C@@H]1OCC[C@H]1C[NH3+] 715302137 573536559 /nfs/dbraw/zinc/53/65/59/573536559.db2.gz RHUCKBDVKBFVHL-QWRGUYRKSA-N 1 3 196.294 0.305 10 30 ACEEHO CC1=NOC(=O)C1[C@H]1CCCC[NH2+]1 107344481 573536631 /nfs/dbraw/zinc/53/66/31/573536631.db2.gz ZQDGYZWUVBQPRA-SFYZADRCSA-N 1 3 182.223 0.677 10 30 ACEEHO CSCCCN(C)CC#CC[NH3+] 717471213 573536646 /nfs/dbraw/zinc/53/66/46/573536646.db2.gz ABDGAJCRTXZUOK-UHFFFAOYSA-N 1 3 186.324 0.633 10 30 ACEEHO CO[C@H](CNCC#CC[NH3+])C1CCC1 717476148 573541716 /nfs/dbraw/zinc/54/17/16/573541716.db2.gz JPSOYSWQJBEMEZ-LLVKDONJSA-N 1 3 196.294 0.353 10 30 ACEEHO C=CCN[C@@]1(C[NH3+])CC[C@@H]1C 307716774 572777062 /nfs/dbraw/zinc/77/70/62/572777062.db2.gz LKAUBXARCMKRBH-DTWKUNHWSA-N 1 3 154.257 0.889 10 30 ACEEHO C#CC[N@H+](CC)CC[C@@H]1CNCCO1 130375815 573559754 /nfs/dbraw/zinc/55/97/54/573559754.db2.gz WNQIHHIINNFWHV-LLVKDONJSA-N 1 3 196.294 0.320 10 30 ACEEHO C#CC[N@@H+](CC)CC[C@@H]1CNCCO1 130375815 573559759 /nfs/dbraw/zinc/55/97/59/573559759.db2.gz WNQIHHIINNFWHV-LLVKDONJSA-N 1 3 196.294 0.320 10 30 ACEEHO CC[N@H+](CC#CCN)C1CCOCC1 717486304 573563787 /nfs/dbraw/zinc/56/37/87/573563787.db2.gz SXLLJCICDIBQNF-UHFFFAOYSA-N 1 3 196.294 0.449 10 30 ACEEHO CC[N@@H+](CC#CCN)C1CCOCC1 717486304 573563794 /nfs/dbraw/zinc/56/37/94/573563794.db2.gz SXLLJCICDIBQNF-UHFFFAOYSA-N 1 3 196.294 0.449 10 30 ACEEHO C#CCN(C/C=C/C[NH3+])CC1CC1 308178621 572903850 /nfs/dbraw/zinc/90/38/50/572903850.db2.gz BRFRTDNWFYCTPL-ONEGZZNKSA-N 1 3 178.279 0.847 10 30 ACEEHO C#CCN1CCC(OCCC[NH3+])CC1 86723833 572974830 /nfs/dbraw/zinc/97/48/30/572974830.db2.gz PYHLXTRFBMDYMF-UHFFFAOYSA-N 1 3 196.294 0.449 10 30 ACEEHO NCC#CC[NH2+]CC[C@@H]1CC[C@H]2C[C@@H]12 717061755 573027440 /nfs/dbraw/zinc/02/74/40/573027440.db2.gz RSBPPFWUSHXOTK-SRVKXCTJSA-N 1 3 192.306 0.974 10 30 ACEEHO CC(C)(S)CNCC[NH3+] 104588566 573047453 /nfs/dbraw/zinc/04/74/53/573047453.db2.gz VZVPKNGCWUMSGB-UHFFFAOYSA-N 1 3 148.275 0.243 10 30 ACEEHO C=CCC[C@@H](CO)N[C@@H](C)C1C[NH2+]C1 686252546 573072225 /nfs/dbraw/zinc/07/22/25/573072225.db2.gz XSUAGPISCDHEFA-ONGXEEELSA-N 1 3 198.310 0.511 10 30 ACEEHO C=CCC[C@@H](CO)[NH2+][C@@H](C)C1CNC1 686252546 573072230 /nfs/dbraw/zinc/07/22/30/573072230.db2.gz XSUAGPISCDHEFA-ONGXEEELSA-N 1 3 198.310 0.511 10 30 ACEEHO C#CC[C@H](C)N[C@H](C)C[NH3+] 235458470 573080946 /nfs/dbraw/zinc/08/09/46/573080946.db2.gz KAZLPKYSEOMEIP-JGVFFNPUSA-N 1 3 140.230 0.335 10 30 ACEEHO C#CCN(C)CC1(OC)CC[NH2+]CC1 308492099 573081225 /nfs/dbraw/zinc/08/12/25/573081225.db2.gz RIBKMAGZDCOILY-UHFFFAOYSA-N 1 3 196.294 0.320 10 30 ACEEHO C[NH2+]CC#C[C@H]1CCN(C)C1 258232460 573103014 /nfs/dbraw/zinc/10/30/14/573103014.db2.gz PMZDTDCCXKJPPY-VIFPVBQESA-N 1 3 152.241 0.161 10 30 ACEEHO CNCC#C[C@H]1CC[N@H+](C)C1 258232460 573103018 /nfs/dbraw/zinc/10/30/18/573103018.db2.gz PMZDTDCCXKJPPY-VIFPVBQESA-N 1 3 152.241 0.161 10 30 ACEEHO CNCC#C[C@H]1CC[N@@H+](C)C1 258232460 573103025 /nfs/dbraw/zinc/10/30/25/573103025.db2.gz PMZDTDCCXKJPPY-VIFPVBQESA-N 1 3 152.241 0.161 10 30 ACEEHO NCC#C[C@H]1CCCC[NH2+]1 258241924 573236287 /nfs/dbraw/zinc/23/62/87/573236287.db2.gz QCOCNNNCTJWXQW-MRVPVSSYSA-N 1 3 138.214 0.091 10 30 ACEEHO NCC#CC[C@H]1CCCC[NH2+]1 258246218 573250427 /nfs/dbraw/zinc/25/04/27/573250427.db2.gz QKRRFIJRSWURDT-VIFPVBQESA-N 1 3 152.241 0.481 10 30 ACEEHO C=C(C[NH3+])CN1CCN(C)C[C@@H]1C 235573746 573369808 /nfs/dbraw/zinc/36/98/08/573369808.db2.gz PIAXJVYXHXKDCU-JTQLQIEISA-N 1 3 183.299 0.137 10 30 ACEEHO C[N@@H+]1CC[C@H](CC#CCN)C1 258338668 573417573 /nfs/dbraw/zinc/41/75/73/573417573.db2.gz XNOLKLXWABJPOZ-VIFPVBQESA-N 1 3 152.241 0.290 10 30 ACEEHO C[N@H+]1CC[C@H](CC#CCN)C1 258338668 573417575 /nfs/dbraw/zinc/41/75/75/573417575.db2.gz XNOLKLXWABJPOZ-VIFPVBQESA-N 1 3 152.241 0.290 10 30 ACEEHO CO[C@@H]1CC[C@H](C)N(CC#CC[NH3+])C1 717426208 573442365 /nfs/dbraw/zinc/44/23/65/573442365.db2.gz GJEGVCQXKWRIGB-WDEREUQCSA-N 1 3 196.294 0.448 10 30 ACEEHO CO[C@H]1CCC[C@@H]1N(C)CC#CC[NH3+] 717426958 573454036 /nfs/dbraw/zinc/45/40/36/573454036.db2.gz NZBBNXBDSDAGBD-QWRGUYRKSA-N 1 3 196.294 0.448 10 30 ACEEHO C=CCNCC1(C[NH3+])CCC1 258660959 573453523 /nfs/dbraw/zinc/45/35/23/573453523.db2.gz NPDKUICOJXABED-UHFFFAOYSA-N 1 3 154.257 0.891 10 30 ACEEHO C=CC[NH2+]CC1(CN)CCC1 258660959 573453528 /nfs/dbraw/zinc/45/35/28/573453528.db2.gz NPDKUICOJXABED-UHFFFAOYSA-N 1 3 154.257 0.891 10 30 ACEEHO CO[C@@H]1CCC[C@@H]1N(C)CC#CC[NH3+] 717426962 573458459 /nfs/dbraw/zinc/45/84/59/573458459.db2.gz NZBBNXBDSDAGBD-WDEREUQCSA-N 1 3 196.294 0.448 10 30 ACEEHO CO[C@@H]1CCC[C@H]1N(C)CC#CC[NH3+] 717426955 573458586 /nfs/dbraw/zinc/45/85/86/573458586.db2.gz NZBBNXBDSDAGBD-GHMZBOCLSA-N 1 3 196.294 0.448 10 30 ACEEHO CO[C@@H](C)CN(CC#CC[NH3+])C(C)C 717438618 573459674 /nfs/dbraw/zinc/45/96/74/573459674.db2.gz ZYUZFEJNMIUGDA-NSHDSACASA-N 1 3 198.310 0.694 10 30 ACEEHO [NH3+]CC#CCN1CCC12CCCC2 717436640 573460011 /nfs/dbraw/zinc/46/00/11/573460011.db2.gz BSNHZKCBWVYTKB-UHFFFAOYSA-N 1 3 178.279 0.967 10 30 ACEEHO C[N@H+](CC#CCN)C1CCOCC1 717438614 573460307 /nfs/dbraw/zinc/46/03/07/573460307.db2.gz ZWRDQHHFVCZFLY-UHFFFAOYSA-N 1 3 182.267 0.059 10 30 ACEEHO C[N@@H+](CC#CCN)C1CCOCC1 717438614 573460318 /nfs/dbraw/zinc/46/03/18/573460318.db2.gz ZWRDQHHFVCZFLY-UHFFFAOYSA-N 1 3 182.267 0.059 10 30 ACEEHO CN(CC#CC[NH3+])C1CCOCC1 717438614 573460322 /nfs/dbraw/zinc/46/03/22/573460322.db2.gz ZWRDQHHFVCZFLY-UHFFFAOYSA-N 1 3 182.267 0.059 10 30 ACEEHO CO[C@@H]1CCC[C@@H]1NCC#CC[NH3+] 717436565 573460720 /nfs/dbraw/zinc/46/07/20/573460720.db2.gz ACEAQAHGPWEWRU-VHSXEESVSA-N 1 3 182.267 0.106 10 30 ACEEHO NCC#CC[NH2+]CC[C@H]1CCCO1 717438224 573460852 /nfs/dbraw/zinc/46/08/52/573460852.db2.gz XBOKDUVRYYDIEA-SNVBAGLBSA-N 1 3 182.267 0.107 10 30 ACEEHO C[C@@H]1C[N@H+](CC#CCN)[C@@H](C)[C@H]1C 717442277 573467413 /nfs/dbraw/zinc/46/74/13/573467413.db2.gz KYAKPQBINNCWLR-VWYCJHECSA-N 1 3 180.295 0.925 10 30 ACEEHO C[C@@H]1C[N@@H+](CC#CCN)[C@@H](C)[C@H]1C 717442277 573467418 /nfs/dbraw/zinc/46/74/18/573467418.db2.gz KYAKPQBINNCWLR-VWYCJHECSA-N 1 3 180.295 0.925 10 30 ACEEHO CC1C(=O)ON=C1C1CC[NH2+]CC1 107285397 573472265 /nfs/dbraw/zinc/47/22/65/573472265.db2.gz WDLPDBHZHAIDJS-LURJTMIESA-N 1 3 182.223 0.535 10 30 ACEEHO C=C(CN)C[N@H+]1CCC[C@@H]1C[C@@H](C)O 308593001 573472743 /nfs/dbraw/zinc/47/27/43/573472743.db2.gz PZMGDZIENNSRQL-GHMZBOCLSA-N 1 3 198.310 0.737 10 30 ACEEHO C=C(CN)C[N@@H+]1CCC[C@@H]1C[C@@H](C)O 308593001 573472746 /nfs/dbraw/zinc/47/27/46/573472746.db2.gz PZMGDZIENNSRQL-GHMZBOCLSA-N 1 3 198.310 0.737 10 30 ACEEHO C=C(C[NH3+])CN1CCC[C@@H]1C[C@@H](C)O 308593001 573472750 /nfs/dbraw/zinc/47/27/50/573472750.db2.gz PZMGDZIENNSRQL-GHMZBOCLSA-N 1 3 198.310 0.737 10 30 ACEEHO COC1(C)CCN(CC#CC[NH3+])CC1 717457066 573495555 /nfs/dbraw/zinc/49/55/55/573495555.db2.gz NDRZBHVDLYZQLZ-UHFFFAOYSA-N 1 3 196.294 0.449 10 30 ACEEHO C[C@@H]1O[C@H](C)C[C@H]1N(C)CC#CC[NH3+] 717457689 573495721 /nfs/dbraw/zinc/49/57/21/573495721.db2.gz YDKOWUOJICRBJH-OUAUKWLOSA-N 1 3 196.294 0.446 10 30 ACEEHO CCC1(C[NH2+]CC#CCN)CC1 717457071 573495937 /nfs/dbraw/zinc/49/59/37/573495937.db2.gz NFHNBKMNRAVZMY-UHFFFAOYSA-N 1 3 166.268 0.728 10 30 ACEEHO C=CCCCN(C)CC#CC[NH3+] 717457135 573495981 /nfs/dbraw/zinc/49/59/81/573495981.db2.gz OFNVOVYVVIODTH-UHFFFAOYSA-N 1 3 166.268 0.847 10 30 ACEEHO C=CCCC[N@@H+](C)CC#CCN 717457135 573495985 /nfs/dbraw/zinc/49/59/85/573495985.db2.gz OFNVOVYVVIODTH-UHFFFAOYSA-N 1 3 166.268 0.847 10 30 ACEEHO C=CCCC[N@H+](C)CC#CCN 717457135 573495993 /nfs/dbraw/zinc/49/59/93/573495993.db2.gz OFNVOVYVVIODTH-UHFFFAOYSA-N 1 3 166.268 0.847 10 30 ACEEHO C=C(C[NH3+])CN(C)C[C@@H](C)COC 308397800 573502877 /nfs/dbraw/zinc/50/28/77/573502877.db2.gz GFOQETNFNHURGQ-SNVBAGLBSA-N 1 3 186.299 0.716 10 30 ACEEHO C=C(CN)C[N@@H+](C)C[C@@H](C)COC 308397800 573502881 /nfs/dbraw/zinc/50/28/81/573502881.db2.gz GFOQETNFNHURGQ-SNVBAGLBSA-N 1 3 186.299 0.716 10 30 ACEEHO C=C(CN)C[N@H+](C)C[C@@H](C)COC 308397800 573502882 /nfs/dbraw/zinc/50/28/82/573502882.db2.gz GFOQETNFNHURGQ-SNVBAGLBSA-N 1 3 186.299 0.716 10 30 ACEEHO C#CC[C@H](C)NCC(C)(C)C(=[NH2+])NO 405103076 573502907 /nfs/dbraw/zinc/50/29/07/573502907.db2.gz OAOCBLHWEULVKI-QMMMGPOBSA-N 1 3 197.282 0.970 10 30 ACEEHO C=C(C[NH3+])CN(C)C[C@H](C)COC 308397799 573503178 /nfs/dbraw/zinc/50/31/78/573503178.db2.gz GFOQETNFNHURGQ-JTQLQIEISA-N 1 3 186.299 0.716 10 30 ACEEHO C=C(CN)C[N@@H+](C)C[C@H](C)COC 308397799 573503185 /nfs/dbraw/zinc/50/31/85/573503185.db2.gz GFOQETNFNHURGQ-JTQLQIEISA-N 1 3 186.299 0.716 10 30 ACEEHO C=C(CN)C[N@H+](C)C[C@H](C)COC 308397799 573503190 /nfs/dbraw/zinc/50/31/90/573503190.db2.gz GFOQETNFNHURGQ-JTQLQIEISA-N 1 3 186.299 0.716 10 30 ACEEHO CO[C@@H]1CCCN(CC#CC[NH3+])CC1 717458949 573504914 /nfs/dbraw/zinc/50/49/14/573504914.db2.gz GCABLKPDRMQALU-LLVKDONJSA-N 1 3 196.294 0.449 10 30 ACEEHO CO[C@@H]1CCC[N@H+](CC#CCN)CC1 717458949 573504921 /nfs/dbraw/zinc/50/49/21/573504921.db2.gz GCABLKPDRMQALU-LLVKDONJSA-N 1 3 196.294 0.449 10 30 ACEEHO C#CC[C@@H](C)NCC(C)(C)C(=[NH2+])NO 405103075 573504924 /nfs/dbraw/zinc/50/49/24/573504924.db2.gz OAOCBLHWEULVKI-MRVPVSSYSA-N 1 3 197.282 0.970 10 30 ACEEHO CO[C@@H]1CCC[N@@H+](CC#CCN)CC1 717458949 573504929 /nfs/dbraw/zinc/50/49/29/573504929.db2.gz GCABLKPDRMQALU-LLVKDONJSA-N 1 3 196.294 0.449 10 30 ACEEHO NCC#CC[NH2+]C[C@H]1CC12CC2 717458960 573505018 /nfs/dbraw/zinc/50/50/18/573505018.db2.gz GKTANMFXUKDUFE-SECBINFHSA-N 1 3 164.252 0.338 10 30 ACEEHO NCC#CC[NH2+]C[C@@H]1CC12CC2 717458961 573505205 /nfs/dbraw/zinc/50/52/05/573505205.db2.gz GKTANMFXUKDUFE-VIFPVBQESA-N 1 3 164.252 0.338 10 30 ACEEHO C=C(C)CN[C@@H](C)C1C[NH2+]C1 686245928 573514407 /nfs/dbraw/zinc/51/44/07/573514407.db2.gz RSKXBLJAHFAVMZ-QMMMGPOBSA-N 1 3 154.257 0.760 10 30 ACEEHO C=C(C)C[NH2+][C@@H](C)C1CNC1 686245928 573514411 /nfs/dbraw/zinc/51/44/11/573514411.db2.gz RSKXBLJAHFAVMZ-QMMMGPOBSA-N 1 3 154.257 0.760 10 30 ACEEHO C#CCN(C)CC[C@@H](C)C[NH3+] 130346054 573555752 /nfs/dbraw/zinc/55/57/52/573555752.db2.gz UMCCIGMPPDYAME-SECBINFHSA-N 1 3 154.257 0.536 10 30 ACEEHO [NH3+]CC#CCN1CCCC2(CC2)C1 717486480 573567678 /nfs/dbraw/zinc/56/76/78/573567678.db2.gz VMBCXGVIVKBIID-UHFFFAOYSA-N 1 3 178.279 0.825 10 30 ACEEHO NCC#CC[N@@H+]1CCCC2(CC2)C1 717486480 573567688 /nfs/dbraw/zinc/56/76/88/573567688.db2.gz VMBCXGVIVKBIID-UHFFFAOYSA-N 1 3 178.279 0.825 10 30 ACEEHO NCC#CC[N@H+]1CCCC2(CC2)C1 717486480 573567695 /nfs/dbraw/zinc/56/76/95/573567695.db2.gz VMBCXGVIVKBIID-UHFFFAOYSA-N 1 3 178.279 0.825 10 30 ACEEHO CN(CC#CC[NH3+])C[C@H]1CCCS1 717486689 573567119 /nfs/dbraw/zinc/56/71/19/573567119.db2.gz YHYDCSITNWBDDL-SNVBAGLBSA-N 1 3 198.335 0.776 10 30 ACEEHO C=CCN[C@@H](C[NH3+])C(C)C 83759586 573622262 /nfs/dbraw/zinc/62/22/62/573622262.db2.gz FMXOUMSZEWRWBY-QMMMGPOBSA-N 1 3 142.246 0.745 10 30 ACEEHO C=C1CN(C[C@@H](C)C2C[NH2+]C2)C1 642833721 573675601 /nfs/dbraw/zinc/67/56/01/573675601.db2.gz WRFJJHHUCDDYRI-SECBINFHSA-N 1 3 166.268 0.714 10 30 ACEEHO CC[N@@H+]1CCCC[C@@H]1C#CCN 258094993 573710690 /nfs/dbraw/zinc/71/06/90/573710690.db2.gz GSJDUKRDKCKKLU-SNVBAGLBSA-N 1 3 166.268 0.823 10 30 ACEEHO CC[N@H+]1CCCC[C@@H]1C#CCN 258094993 573710695 /nfs/dbraw/zinc/71/06/95/573710695.db2.gz GSJDUKRDKCKKLU-SNVBAGLBSA-N 1 3 166.268 0.823 10 30 ACEEHO CC[N@@H+]1CC[C@@H](C#CCNC)C1 258104741 573723413 /nfs/dbraw/zinc/72/34/13/573723413.db2.gz HGXSIXBXJPCIFZ-SNVBAGLBSA-N 1 3 166.268 0.551 10 30 ACEEHO CC[N@H+]1CC[C@@H](C#CCNC)C1 258104741 573723419 /nfs/dbraw/zinc/72/34/19/573723419.db2.gz HGXSIXBXJPCIFZ-SNVBAGLBSA-N 1 3 166.268 0.551 10 30 ACEEHO C[C@@H]1C[C@@H](C[NH3+])CN1CCCC#N 126955049 573730712 /nfs/dbraw/zinc/73/07/12/573730712.db2.gz LQUJQXNUDQOMQE-ZJUUUORDSA-N 1 3 181.283 0.959 10 30 ACEEHO C[C@H]1CCCC[N@@H+]1CC#CCN 238489086 573736292 /nfs/dbraw/zinc/73/62/92/573736292.db2.gz MJEHSINFXKDVBM-JTQLQIEISA-N 1 3 166.268 0.823 10 30 ACEEHO C[C@H]1CCCC[N@H+]1CC#CCN 238489086 573736295 /nfs/dbraw/zinc/73/62/95/573736295.db2.gz MJEHSINFXKDVBM-JTQLQIEISA-N 1 3 166.268 0.823 10 30 ACEEHO C[C@H]1CCCCN1CC#CC[NH3+] 238489086 573736299 /nfs/dbraw/zinc/73/62/99/573736299.db2.gz MJEHSINFXKDVBM-JTQLQIEISA-N 1 3 166.268 0.823 10 30 ACEEHO C=C(C)CN1CCC(O)(C[NH3+])CC1 238087452 573763839 /nfs/dbraw/zinc/76/38/39/573763839.db2.gz UXYVPIHBEJVLJL-UHFFFAOYSA-N 1 3 184.283 0.348 10 30 ACEEHO C#CCCN[C@@H](C)C1C[NH2+]C1 686244403 573792168 /nfs/dbraw/zinc/79/21/68/573792168.db2.gz GENHLXJYKVMFHQ-QMMMGPOBSA-N 1 3 152.241 0.207 10 30 ACEEHO C#CCC[NH2+][C@@H](C)C1CNC1 686244403 573792171 /nfs/dbraw/zinc/79/21/71/573792171.db2.gz GENHLXJYKVMFHQ-QMMMGPOBSA-N 1 3 152.241 0.207 10 30 ACEEHO C[NH2+]CC#C[C@@H]1CCCCN1C 258132271 573802355 /nfs/dbraw/zinc/80/23/55/573802355.db2.gz JAYHGGDMHSWMSC-JTQLQIEISA-N 1 3 166.268 0.694 10 30 ACEEHO C[NH2+]CC#C[C@H]1CCCCN1C 258132275 573806309 /nfs/dbraw/zinc/80/63/09/573806309.db2.gz JAYHGGDMHSWMSC-SNVBAGLBSA-N 1 3 166.268 0.694 10 30 ACEEHO C=CCNC(C)(C)CC[NH3+] 258959006 573806344 /nfs/dbraw/zinc/80/63/44/573806344.db2.gz MLNBSFUVHCYEEW-UHFFFAOYSA-N 1 3 142.246 0.889 10 30 ACEEHO C=CC[NH2+]C(C)(C)CCN 258959006 573806349 /nfs/dbraw/zinc/80/63/49/573806349.db2.gz MLNBSFUVHCYEEW-UHFFFAOYSA-N 1 3 142.246 0.889 10 30 ACEEHO C=CC[N@@H+](C)C[C@H]1COC[C@H]1NC 131428768 573829841 /nfs/dbraw/zinc/82/98/41/573829841.db2.gz BENABCVWVKIJJI-VHSXEESVSA-N 1 3 184.283 0.339 10 30 ACEEHO C=CC[N@H+](C)C[C@H]1COC[C@H]1NC 131428768 573829846 /nfs/dbraw/zinc/82/98/46/573829846.db2.gz BENABCVWVKIJJI-VHSXEESVSA-N 1 3 184.283 0.339 10 30 ACEEHO CN1CCCC[C@H]1C#CC[NH3+] 258161311 573850987 /nfs/dbraw/zinc/85/09/87/573850987.db2.gz KYJDAMYUXYMMRA-VIFPVBQESA-N 1 3 152.241 0.433 10 30 ACEEHO CN1CCCC[C@@H]1C#CC[NH3+] 258161310 573850605 /nfs/dbraw/zinc/85/06/05/573850605.db2.gz KYJDAMYUXYMMRA-SECBINFHSA-N 1 3 152.241 0.433 10 30 ACEEHO CC[N@@H+]1CCC[C@H](C#CCN)C1 258163694 573857223 /nfs/dbraw/zinc/85/72/23/573857223.db2.gz LCJZHFPKNOIZTE-JTQLQIEISA-N 1 3 166.268 0.680 10 30 ACEEHO CC[N@H+]1CCC[C@H](C#CCN)C1 258163694 573857228 /nfs/dbraw/zinc/85/72/28/573857228.db2.gz LCJZHFPKNOIZTE-JTQLQIEISA-N 1 3 166.268 0.680 10 30 ACEEHO C=CCN(CC)CCOCC[NH3+] 131503363 573864720 /nfs/dbraw/zinc/86/47/20/573864720.db2.gz RNXJOURVEBXEFH-UHFFFAOYSA-N 1 3 172.272 0.470 10 30 ACEEHO C=CCN(C)C[C@@H]1CC[C@H](C[NH3+])O1 131451100 573871303 /nfs/dbraw/zinc/87/13/03/573871303.db2.gz HDKQIUKGUXESBJ-ZJUUUORDSA-N 1 3 184.283 0.611 10 30 ACEEHO C=CC[N@@H+](C)C[C@H]1COC[C@@H]1N 131451762 573872304 /nfs/dbraw/zinc/87/23/04/573872304.db2.gz RCXWCDXQEHPXHR-IUCAKERBSA-N 1 3 170.256 0.078 10 30 ACEEHO C=CC[N@H+](C)C[C@H]1COC[C@@H]1N 131451762 573872310 /nfs/dbraw/zinc/87/23/10/573872310.db2.gz RCXWCDXQEHPXHR-IUCAKERBSA-N 1 3 170.256 0.078 10 30 ACEEHO C=CCN[C@@](C)(C[NH3+])C[C@H]1CCOC1 689863341 573879240 /nfs/dbraw/zinc/87/92/40/573879240.db2.gz IRCNZWKDNJPIBH-GHMZBOCLSA-N 1 3 198.310 0.906 10 30 ACEEHO [NH3+]C1(C#CCN2CCCCC2)CC1 238553445 573883252 /nfs/dbraw/zinc/88/32/52/573883252.db2.gz UZFOBEDLIIKYEG-UHFFFAOYSA-N 1 3 178.279 0.967 10 30 ACEEHO C=C[C@H](CO)N[C@@H]1CCC[C@@H]1C[NH3+] 717570671 573893216 /nfs/dbraw/zinc/89/32/16/573893216.db2.gz LPBCDZTVWHDZNN-OPRDCNLKSA-N 1 3 184.283 0.250 10 30 ACEEHO C=CCN(C[C@@H]1COC[C@@H]1[NH3+])C(C)C 131618843 573895742 /nfs/dbraw/zinc/89/57/42/573895742.db2.gz HVNLEGDDARMWBD-MNOVXSKESA-N 1 3 198.310 0.857 10 30 ACEEHO C=CCN(CCC)C[C@@H]1COC[C@@H]1[NH3+] 131569962 573902339 /nfs/dbraw/zinc/90/23/39/573902339.db2.gz SPYYVHGUPQGFFV-MNOVXSKESA-N 1 3 198.310 0.858 10 30 ACEEHO CC[N@@H+]1CCC[C@H]1C#CCN 258178061 573906060 /nfs/dbraw/zinc/90/60/60/573906060.db2.gz LUWFUTFLVULEPR-SECBINFHSA-N 1 3 152.241 0.433 10 30 ACEEHO CC[N@H+]1CCC[C@H]1C#CCN 258178061 573906064 /nfs/dbraw/zinc/90/60/64/573906064.db2.gz LUWFUTFLVULEPR-SECBINFHSA-N 1 3 152.241 0.433 10 30 ACEEHO CN1CCC[C@H]([C@H]([NH3+])CS)C1 259000695 573906270 /nfs/dbraw/zinc/90/62/70/573906270.db2.gz BIPKFYVDBVLTMN-JGVFFNPUSA-N 1 3 174.313 0.585 10 30 ACEEHO CN1CCC[C@@H]([C@@H]([NH3+])CS)C1 259000696 573906582 /nfs/dbraw/zinc/90/65/82/573906582.db2.gz BIPKFYVDBVLTMN-SFYZADRCSA-N 1 3 174.313 0.585 10 30 ACEEHO C=CC[N@H+]1CC[C@@](CN)(N(C)C)C1 259236510 573913418 /nfs/dbraw/zinc/91/34/18/573913418.db2.gz HSXYXRSEYVFKBJ-JTQLQIEISA-N 1 3 183.299 0.137 10 30 ACEEHO C=CC[N@@H+]1CC[C@@](CN)(N(C)C)C1 259236510 573913422 /nfs/dbraw/zinc/91/34/22/573913422.db2.gz HSXYXRSEYVFKBJ-JTQLQIEISA-N 1 3 183.299 0.137 10 30 ACEEHO C#CC1=C(C)[C@H](N)C[C@@H]([NH3+])C1 238185294 573916669 /nfs/dbraw/zinc/91/66/69/573916669.db2.gz GADWIYFNGPXXFI-DTWKUNHWSA-N 1 3 150.225 0.385 10 30 ACEEHO C#CC1=C(C)[C@@H](N)C[C@H]([NH3+])C1 238185156 573916924 /nfs/dbraw/zinc/91/69/24/573916924.db2.gz GADWIYFNGPXXFI-BDAKNGLRSA-N 1 3 150.225 0.385 10 30 ACEEHO C=CC[N@H+]1CC[C@](CN)(N(C)C)C1 259236512 573917043 /nfs/dbraw/zinc/91/70/43/573917043.db2.gz HSXYXRSEYVFKBJ-SNVBAGLBSA-N 1 3 183.299 0.137 10 30 ACEEHO C=CC[N@@H+]1CC[C@](CN)(N(C)C)C1 259236512 573917048 /nfs/dbraw/zinc/91/70/48/573917048.db2.gz HSXYXRSEYVFKBJ-SNVBAGLBSA-N 1 3 183.299 0.137 10 30 ACEEHO C#CCCCN1CCO[C@H](CC[NH3+])C1 238552822 573932339 /nfs/dbraw/zinc/93/23/39/573932339.db2.gz WHJUSTIZEUTJME-LLVKDONJSA-N 1 3 196.294 0.449 10 30 ACEEHO C=CCCN1CCO[C@H](CC[NH3+])C1 238552797 573933101 /nfs/dbraw/zinc/93/31/01/573933101.db2.gz AUFRUGFGSGJGHU-SNVBAGLBSA-N 1 3 184.283 0.612 10 30 ACEEHO CNCC#CC[C@H]1CCC[N@@H+]1C 258187040 573942378 /nfs/dbraw/zinc/94/23/78/573942378.db2.gz MIGSLLVZWLQRIV-JTQLQIEISA-N 1 3 166.268 0.694 10 30 ACEEHO CNCC#CC[C@H]1CCC[N@H+]1C 258187040 573942384 /nfs/dbraw/zinc/94/23/84/573942384.db2.gz MIGSLLVZWLQRIV-JTQLQIEISA-N 1 3 166.268 0.694 10 30 ACEEHO C[NH2+][C@H](CS)C1CCN(C)CC1 259247105 573942944 /nfs/dbraw/zinc/94/29/44/573942944.db2.gz SVNPWTNSLHUCOI-SECBINFHSA-N 1 3 188.340 0.846 10 30 ACEEHO C[NH2+][C@@H](CS)C1CCN(C)CC1 259247108 573943081 /nfs/dbraw/zinc/94/30/81/573943081.db2.gz SVNPWTNSLHUCOI-VIFPVBQESA-N 1 3 188.340 0.846 10 30 ACEEHO C[NH+](C)CC1CCN(C[C@@H]2CO2)CC1 42393024 573947479 /nfs/dbraw/zinc/94/74/79/573947479.db2.gz STSWPEHWSAJGBI-LLVKDONJSA-N 1 3 198.310 0.659 10 30 ACEEHO C=CC[C@H](CO)N[C@@H](C)C1C[NH2+]C1 686251458 573951578 /nfs/dbraw/zinc/95/15/78/573951578.db2.gz KHRJJRYEDJFOCA-WCBMZHEXSA-N 1 3 184.283 0.121 10 30 ACEEHO C=CC[C@H](CO)[NH2+][C@@H](C)C1CNC1 686251458 573951582 /nfs/dbraw/zinc/95/15/82/573951582.db2.gz KHRJJRYEDJFOCA-WCBMZHEXSA-N 1 3 184.283 0.121 10 30 ACEEHO C=C(CC)CNCCC[NH3+] 85058298 573962687 /nfs/dbraw/zinc/96/26/87/573962687.db2.gz MNLAMUOTNUUSSW-UHFFFAOYSA-N 1 3 142.246 0.891 10 30 ACEEHO CN1CCC[C@H]([C@@H]([NH3+])CCC#N)C1 259266563 574000932 /nfs/dbraw/zinc/00/09/32/574000932.db2.gz GZPWVSCOVMTLFM-UWVGGRQHSA-N 1 3 181.283 0.959 10 30 ACEEHO C[N@@H+]1CCC[C@H]([C@@H](N)CCC#N)C1 259266563 574000934 /nfs/dbraw/zinc/00/09/34/574000934.db2.gz GZPWVSCOVMTLFM-UWVGGRQHSA-N 1 3 181.283 0.959 10 30 ACEEHO C[N@H+]1CCC[C@H]([C@@H](N)CCC#N)C1 259266563 574000938 /nfs/dbraw/zinc/00/09/38/574000938.db2.gz GZPWVSCOVMTLFM-UWVGGRQHSA-N 1 3 181.283 0.959 10 30 ACEEHO C=CCO[C@@H](C)CN[C@H](C)C1C[NH2+]C1 686239793 574009210 /nfs/dbraw/zinc/00/92/10/574009210.db2.gz XNWHNMFXUPFLBI-VHSXEESVSA-N 1 3 198.310 0.775 10 30 ACEEHO C=CCO[C@@H](C)C[NH2+][C@H](C)C1CNC1 686239793 574009214 /nfs/dbraw/zinc/00/92/14/574009214.db2.gz XNWHNMFXUPFLBI-VHSXEESVSA-N 1 3 198.310 0.775 10 30 ACEEHO C#CC[C@H](COC)NCCC(C)(C)[NH3+] 716928864 574011481 /nfs/dbraw/zinc/01/14/81/574011481.db2.gz OVYJDQPIYKCAJT-SNVBAGLBSA-N 1 3 198.310 0.742 10 30 ACEEHO N#CCC1CN(CCCC[NH3+])C1 1204748402 761864584 /nfs/dbraw/zinc/86/45/84/761864584.db2.gz KPQGPBMVHBHGJU-UHFFFAOYSA-N 1 3 167.256 0.571 10 30 ACEEHO C=C[C@@H](O)CNCCC[NH+](C)C 1253565723 767222392 /nfs/dbraw/zinc/22/23/92/767222392.db2.gz RYOZMYTZUHMAFN-SECBINFHSA-N 1 3 172.272 0.075 10 30 ACEEHO C=C[C@H](O)CNCCC[NH+](C)C 1253565728 767223564 /nfs/dbraw/zinc/22/35/64/767223564.db2.gz RYOZMYTZUHMAFN-VIFPVBQESA-N 1 3 172.272 0.075 10 30 ACEEHO C#CCCN1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1 702332648 673980008 /nfs/dbraw/zinc/98/00/08/673980008.db2.gz RQIBLHKQSUSXJX-NEPJUHHUSA-N 1 3 192.306 0.893 10 30 ACEEHO C#CCCN1C[C@H]2C[N@H+](C)C[C@@]2(C)C1 702332648 673980009 /nfs/dbraw/zinc/98/00/09/673980009.db2.gz RQIBLHKQSUSXJX-NEPJUHHUSA-N 1 3 192.306 0.893 10 30 ACEEHO C=CC[C@H](C)N(C)C[C@@H](O)C[NH3+] 714995069 674018256 /nfs/dbraw/zinc/01/82/56/674018256.db2.gz DZRBCPYMYGFGFT-IUCAKERBSA-N 1 3 172.272 0.202 10 30 ACEEHO C=CC[C@@H](C)N(C)C[C@@H](O)C[NH3+] 714995065 674018565 /nfs/dbraw/zinc/01/85/65/674018565.db2.gz DZRBCPYMYGFGFT-BDAKNGLRSA-N 1 3 172.272 0.202 10 30 ACEEHO C=CC[C@H](C)N(C)C[C@H](O)C[NH3+] 714995067 674018795 /nfs/dbraw/zinc/01/87/95/674018795.db2.gz DZRBCPYMYGFGFT-DTWKUNHWSA-N 1 3 172.272 0.202 10 30 ACEEHO C=CC[C@@H](C)N(C)C[C@H](O)C[NH3+] 714995070 674018965 /nfs/dbraw/zinc/01/89/65/674018965.db2.gz DZRBCPYMYGFGFT-RKDXNWHRSA-N 1 3 172.272 0.202 10 30 ACEEHO C#CCCCN1CCC[C@@H]1C[NH3+] 160976587 1169262321 /nfs/dbraw/zinc/26/23/21/1169262321.db2.gz QNPNKFUZOHRLFJ-SNVBAGLBSA-N 1 3 166.268 0.823 10 30 ACEEHO SCCC[NH2+]C1CCNCC1 212597078 1169329810 /nfs/dbraw/zinc/32/98/10/1169329810.db2.gz LRDLPEVSRLMTIE-UHFFFAOYSA-N 1 3 174.313 0.648 10 30 ACEEHO SCC[NH2+]C1CCNCC1 212098745 1169333144 /nfs/dbraw/zinc/33/31/44/1169333144.db2.gz KZCOBWVHHMZLDA-UHFFFAOYSA-N 1 3 160.286 0.258 10 30 ACEEHO SCCNC1CC[NH2+]CC1 212098745 1169333149 /nfs/dbraw/zinc/33/31/49/1169333149.db2.gz KZCOBWVHHMZLDA-UHFFFAOYSA-N 1 3 160.286 0.258 10 30 ACEEHO C#CCCCN[C@@H]1CCC[NH2+]C1 229827251 1169393333 /nfs/dbraw/zinc/39/33/33/1169393333.db2.gz FSTZBCUWMVZJFV-SNVBAGLBSA-N 1 3 166.268 0.741 10 30 ACEEHO C#CCCCN[C@H]1CCC[NH2+]C1 229827255 1169393662 /nfs/dbraw/zinc/39/36/62/1169393662.db2.gz FSTZBCUWMVZJFV-JTQLQIEISA-N 1 3 166.268 0.741 10 30 ACEEHO N#C[C@@H]1CCN(CC2CC[NH2+]CC2)C1 606267072 1169693297 /nfs/dbraw/zinc/69/32/97/1169693297.db2.gz XWQYWFMYSOQVML-NSHDSACASA-N 1 3 193.294 0.831 10 30 ACEEHO N#C[C@H]1CCN(CC2CC[NH2+]CC2)C1 606267071 1169693786 /nfs/dbraw/zinc/69/37/86/1169693786.db2.gz XWQYWFMYSOQVML-LLVKDONJSA-N 1 3 193.294 0.831 10 30 ACEEHO C#CCCC[N@H+]1C[C@H](C)[C@H](CN)C1 708853898 1169720245 /nfs/dbraw/zinc/72/02/45/1169720245.db2.gz LGPDOXVOUYKFMD-WDEREUQCSA-N 1 3 180.295 0.926 10 30 ACEEHO C#CCCC[N@@H+]1C[C@H](C)[C@H](CN)C1 708853898 1169720250 /nfs/dbraw/zinc/72/02/50/1169720250.db2.gz LGPDOXVOUYKFMD-WDEREUQCSA-N 1 3 180.295 0.926 10 30 ACEEHO C#CCCN[C@@H]1CC[NH2+][C@@H](C)C1 709378037 1169723712 /nfs/dbraw/zinc/72/37/12/1169723712.db2.gz WRIZAADVSJRHDR-VHSXEESVSA-N 1 3 166.268 0.740 10 30 ACEEHO C#CCC[NH2+][C@@H]1CCN[C@@H](C)C1 709378037 1169723716 /nfs/dbraw/zinc/72/37/16/1169723716.db2.gz WRIZAADVSJRHDR-VHSXEESVSA-N 1 3 166.268 0.740 10 30 ACEEHO C#CCCN[C@H]1CC[NH2+][C@H](C)C1 709378039 1169723724 /nfs/dbraw/zinc/72/37/24/1169723724.db2.gz WRIZAADVSJRHDR-ZJUUUORDSA-N 1 3 166.268 0.740 10 30 ACEEHO C#CCC[NH2+][C@H]1CCN[C@H](C)C1 709378039 1169723727 /nfs/dbraw/zinc/72/37/27/1169723727.db2.gz WRIZAADVSJRHDR-ZJUUUORDSA-N 1 3 166.268 0.740 10 30 ACEEHO C#CCCNC1C[C@@H]2CC[C@H](C1)[NH2+]2 709313637 1169724270 /nfs/dbraw/zinc/72/42/70/1169724270.db2.gz BTJCSQGYEZVFAG-ZACCUICWSA-N 1 3 178.279 0.882 10 30 ACEEHO C#CCCN[C@@H]1CC[NH2+][C@H](C)C1 709378032 1169724753 /nfs/dbraw/zinc/72/47/53/1169724753.db2.gz WRIZAADVSJRHDR-NXEZZACHSA-N 1 3 166.268 0.740 10 30 ACEEHO C#CCC[NH2+][C@@H]1CCN[C@H](C)C1 709378032 1169724757 /nfs/dbraw/zinc/72/47/57/1169724757.db2.gz WRIZAADVSJRHDR-NXEZZACHSA-N 1 3 166.268 0.740 10 30 ACEEHO C#CCCN[C@H]1CC[NH2+][C@@H](C)C1 709378034 1169725584 /nfs/dbraw/zinc/72/55/84/1169725584.db2.gz WRIZAADVSJRHDR-UWVGGRQHSA-N 1 3 166.268 0.740 10 30 ACEEHO C#CCC[NH2+][C@H]1CCN[C@@H](C)C1 709378034 1169725587 /nfs/dbraw/zinc/72/55/87/1169725587.db2.gz WRIZAADVSJRHDR-UWVGGRQHSA-N 1 3 166.268 0.740 10 30 ACEEHO C#CCCC1=C[C@H]([NH3+])CNC1 675078830 566311038 /nfs/dbraw/zinc/31/10/38/566311038.db2.gz UKZXYBBFFZBWJR-VIFPVBQESA-N 1 3 150.225 0.257 10 30 ACEEHO C=CCCC1=C[C@H]([NH3+])CNC1 675079098 566311829 /nfs/dbraw/zinc/31/18/29/566311829.db2.gz WCDBESACDVQFGT-VIFPVBQESA-N 1 3 152.241 0.810 10 30 ACEEHO C#CCCC1=C[C@@H]([NH3+])CNC1 675078829 566312023 /nfs/dbraw/zinc/31/20/23/566312023.db2.gz UKZXYBBFFZBWJR-SECBINFHSA-N 1 3 150.225 0.257 10 30 ACEEHO C=CCCC1=C[C@@H]([NH3+])CNC1 675079097 566312489 /nfs/dbraw/zinc/31/24/89/566312489.db2.gz WCDBESACDVQFGT-SECBINFHSA-N 1 3 152.241 0.810 10 30 ACEEHO NCC[NH2+]CC/N=C\c1ccccc1 100466791 571685358 /nfs/dbraw/zinc/68/53/58/571685358.db2.gz UWDVNBNPOKNHDY-UVTDQMKNSA-N 1 3 191.278 0.654 10 30 ACEEHO C=CCCN[C@](C[NH3+])(COC)C1CC1 168656940 571731926 /nfs/dbraw/zinc/73/19/26/571731926.db2.gz OPKYEZHPHXDGKW-LLVKDONJSA-N 1 3 198.310 0.906 10 30 ACEEHO C=CCCN[C@@](C[NH3+])(COC)C1CC1 168656849 571733272 /nfs/dbraw/zinc/73/32/72/571733272.db2.gz OPKYEZHPHXDGKW-NSHDSACASA-N 1 3 198.310 0.906 10 30 ACEEHO C=CCC[NH2+]C1(CN)CCN(C)CC1 168659361 571735851 /nfs/dbraw/zinc/73/58/51/571735851.db2.gz XIWCAAXTPHNEHJ-UHFFFAOYSA-N 1 3 197.326 0.575 10 30 ACEEHO C=C(C)CN(C)CCN1CC[NH2+]CC1 70800513 571756132 /nfs/dbraw/zinc/75/61/32/571756132.db2.gz YTJUZCCERUWNDT-UHFFFAOYSA-N 1 3 197.326 0.400 10 30 ACEEHO C=C[C@H](C)N(C)CCN1CC[NH2+]CC1 70800588 571756315 /nfs/dbraw/zinc/75/63/15/571756315.db2.gz SCLXRYJPQYGRRK-NSHDSACASA-N 1 3 197.326 0.398 10 30 ACEEHO CN1CC[C@H](C[N@H+](C)C[C@@H]2CO2)C1 70821965 571759430 /nfs/dbraw/zinc/75/94/30/571759430.db2.gz WHGVEDGEZYRLOI-VHSXEESVSA-N 1 3 184.283 0.269 10 30 ACEEHO CN1CC[C@H](C[N@@H+](C)C[C@@H]2CO2)C1 70821965 571759431 /nfs/dbraw/zinc/75/94/31/571759431.db2.gz WHGVEDGEZYRLOI-VHSXEESVSA-N 1 3 184.283 0.269 10 30 ACEEHO CN1CC[C@@H](C[N@H+](C)C[C@@H]2CO2)C1 70821967 571761014 /nfs/dbraw/zinc/76/10/14/571761014.db2.gz WHGVEDGEZYRLOI-NXEZZACHSA-N 1 3 184.283 0.269 10 30 ACEEHO CN1CC[C@@H](C[N@@H+](C)C[C@@H]2CO2)C1 70821967 571761016 /nfs/dbraw/zinc/76/10/16/571761016.db2.gz WHGVEDGEZYRLOI-NXEZZACHSA-N 1 3 184.283 0.269 10 30 ACEEHO C#C[C@H](NCCC[NH3+])C(C)C 301006213 571776241 /nfs/dbraw/zinc/77/62/41/571776241.db2.gz XYOJLSOXCMUNLC-VIFPVBQESA-N 1 3 154.257 0.583 10 30 ACEEHO C#C[C@@H](NCCC[NH3+])C(C)C 301006211 571777553 /nfs/dbraw/zinc/77/75/53/571777553.db2.gz XYOJLSOXCMUNLC-SECBINFHSA-N 1 3 154.257 0.583 10 30 ACEEHO C=CCO[C@H](C)CNCC1C[NH2+]C1 710857453 571787117 /nfs/dbraw/zinc/78/71/17/571787117.db2.gz ITTNDAAXUXFKQG-SECBINFHSA-N 1 3 184.283 0.387 10 30 ACEEHO C=CCO[C@@H](C)CNCC1C[NH2+]C1 710857459 571787123 /nfs/dbraw/zinc/78/71/23/571787123.db2.gz ITTNDAAXUXFKQG-VIFPVBQESA-N 1 3 184.283 0.387 10 30 ACEEHO C#CCN(C)CC[C@H](C[NH3+])OCC 301014901 571791553 /nfs/dbraw/zinc/79/15/53/571791553.db2.gz OVEOSCBLFKABQP-SNVBAGLBSA-N 1 3 184.283 0.305 10 30 ACEEHO C=C(CNC)C[N@@H+]1CC[C@@](C)(O)C1 234365105 571791566 /nfs/dbraw/zinc/79/15/66/571791566.db2.gz PPGPUCIIXNFFLD-SNVBAGLBSA-N 1 3 184.283 0.219 10 30 ACEEHO C=C(CNC)C[N@H+]1CC[C@@](C)(O)C1 234365105 571791571 /nfs/dbraw/zinc/79/15/71/571791571.db2.gz PPGPUCIIXNFFLD-SNVBAGLBSA-N 1 3 184.283 0.219 10 30 ACEEHO C#CCN(C)CC[C@@H](C[NH3+])OCC 301014900 571792639 /nfs/dbraw/zinc/79/26/39/571792639.db2.gz OVEOSCBLFKABQP-JTQLQIEISA-N 1 3 184.283 0.305 10 30 ACEEHO C=C(C[NH2+]C)CN1CCN(C)C[C@@H]1C 234364841 571793417 /nfs/dbraw/zinc/79/34/17/571793417.db2.gz QNTGVVITFCNOMF-NSHDSACASA-N 1 3 197.326 0.398 10 30 ACEEHO C=C(CNC)C[N@@H+]1CC[C@](C)(O)C1 234365203 571793480 /nfs/dbraw/zinc/79/34/80/571793480.db2.gz PPGPUCIIXNFFLD-JTQLQIEISA-N 1 3 184.283 0.219 10 30 ACEEHO C=C(CNC)C[N@H+]1CC[C@](C)(O)C1 234365203 571793483 /nfs/dbraw/zinc/79/34/83/571793483.db2.gz PPGPUCIIXNFFLD-JTQLQIEISA-N 1 3 184.283 0.219 10 30 ACEEHO C#CCCN[C@@]1(C[NH3+])CCOC[C@@H]1C 301022702 571805578 /nfs/dbraw/zinc/80/55/78/571805578.db2.gz NYMLCBQJGGEOKY-WDEREUQCSA-N 1 3 196.294 0.353 10 30 ACEEHO C#CCCN[C@]1(C[NH3+])CCOC[C@@H]1C 301022701 571807552 /nfs/dbraw/zinc/80/75/52/571807552.db2.gz NYMLCBQJGGEOKY-QWRGUYRKSA-N 1 3 196.294 0.353 10 30 ACEEHO C#CCCN[C@]1(C[NH3+])CCOC[C@H]1C 301022700 571808126 /nfs/dbraw/zinc/80/81/26/571808126.db2.gz NYMLCBQJGGEOKY-MNOVXSKESA-N 1 3 196.294 0.353 10 30 ACEEHO C=CCCC[NH2+]CC1CNC1 710908065 571808555 /nfs/dbraw/zinc/80/85/55/571808555.db2.gz RNYBNQQXXCLVHA-UHFFFAOYSA-N 1 3 154.257 0.762 10 30 ACEEHO C#CCCN[C@@]1(C[NH3+])CCOC[C@H]1C 301022699 571808748 /nfs/dbraw/zinc/80/87/48/571808748.db2.gz NYMLCBQJGGEOKY-GHMZBOCLSA-N 1 3 196.294 0.353 10 30 ACEEHO CN/C(=[NH+]/C)SCCN(C)C 3631288 571814268 /nfs/dbraw/zinc/81/42/68/571814268.db2.gz WRPJJYCUHPKEHF-UHFFFAOYSA-N 1 3 175.301 0.486 10 30 ACEEHO C=CCSCCNCC1C[NH2+]C1 710922026 571818837 /nfs/dbraw/zinc/81/88/37/571818837.db2.gz AHEZNWOCZHUHJX-UHFFFAOYSA-N 1 3 186.324 0.715 10 30 ACEEHO C=CCSCC[NH2+]CC1CNC1 710922026 571818838 /nfs/dbraw/zinc/81/88/38/571818838.db2.gz AHEZNWOCZHUHJX-UHFFFAOYSA-N 1 3 186.324 0.715 10 30 ACEEHO C[NH2+]CCCNCCCS 3798408 571816737 /nfs/dbraw/zinc/81/67/37/571816737.db2.gz QHNPGBQIQCPASE-UHFFFAOYSA-N 1 3 162.302 0.505 10 30 ACEEHO CNCCC[NH2+]CCCS 3798408 571816739 /nfs/dbraw/zinc/81/67/39/571816739.db2.gz QHNPGBQIQCPASE-UHFFFAOYSA-N 1 3 162.302 0.505 10 30 ACEEHO CN1C[C@H]2C[NH+](CCCC#N)C[C@@H]2C1 687802502 571824079 /nfs/dbraw/zinc/82/40/79/571824079.db2.gz GYFXCFBAPPEVOF-QWRGUYRKSA-N 1 3 193.294 0.784 10 30 ACEEHO CN1C[C@H]2C[N@H+](CCCC#N)C[C@H]2C1 687802501 571825772 /nfs/dbraw/zinc/82/57/72/571825772.db2.gz GYFXCFBAPPEVOF-PHIMTYICSA-N 1 3 193.294 0.784 10 30 ACEEHO CN1C[C@H]2C[N@@H+](CCCC#N)C[C@H]2C1 687802501 571825777 /nfs/dbraw/zinc/82/57/77/571825777.db2.gz GYFXCFBAPPEVOF-PHIMTYICSA-N 1 3 193.294 0.784 10 30 ACEEHO CN1C[C@@H]2C[NH+](CCCC#N)C[C@H]2C1 687802500 571826607 /nfs/dbraw/zinc/82/66/07/571826607.db2.gz GYFXCFBAPPEVOF-GHMZBOCLSA-N 1 3 193.294 0.784 10 30 ACEEHO C#CC[NH2+][C@@H](CN)CC(C)(C)OC 234635031 571834565 /nfs/dbraw/zinc/83/45/65/571834565.db2.gz PYWSKAGAGFRCAD-SECBINFHSA-N 1 3 184.283 0.352 10 30 ACEEHO C#CCCN[C@@H](C[NH3+])CC(C)(C)OC 234635387 571834862 /nfs/dbraw/zinc/83/48/62/571834862.db2.gz GGUUCLOSAFZYQX-SNVBAGLBSA-N 1 3 198.310 0.742 10 30 ACEEHO C[NH2+]CCCNCCS 5138572 571835024 /nfs/dbraw/zinc/83/50/24/571835024.db2.gz XYLUJZDXASMNBC-UHFFFAOYSA-N 1 3 148.275 0.115 10 30 ACEEHO CC#CC[NH2+][C@@H](CN)CC(C)(C)OC 234635061 571836622 /nfs/dbraw/zinc/83/66/22/571836622.db2.gz ZJMVMXKACPABDM-SNVBAGLBSA-N 1 3 198.310 0.742 10 30 ACEEHO C=CCCNC1(C[NH3+])CC(OC)C1 234639679 571842172 /nfs/dbraw/zinc/84/21/72/571842172.db2.gz FJUYJQKRERHOGS-UHFFFAOYSA-N 1 3 184.283 0.658 10 30 ACEEHO CCC(CN)(C[NH3+])C(=O)CCS 169186583 571848257 /nfs/dbraw/zinc/84/82/57/571848257.db2.gz BOYNUTOWCARVCB-UHFFFAOYSA-N 1 3 190.312 0.189 10 30 ACEEHO CCNC(=[NH2+])SCCN 5761970 571846018 /nfs/dbraw/zinc/84/60/18/571846018.db2.gz HPJFNJNFIMWCJS-UHFFFAOYSA-N 1 3 147.247 0.013 10 30 ACEEHO C#CCCN[C@](C)(CC)C[NH3+] 125214667 571902303 /nfs/dbraw/zinc/90/23/03/571902303.db2.gz JMNPDVQHLUQSJM-SECBINFHSA-N 1 3 154.257 0.727 10 30 ACEEHO C#CCCN[C@]1(C[NH3+])CCCN(C)C1 125210843 571902468 /nfs/dbraw/zinc/90/24/68/571902468.db2.gz BBCPRNIZHKUWFY-NSHDSACASA-N 1 3 195.310 0.022 10 30 ACEEHO CC#CCN[C@H](CCC[NH3+])COC 234711046 571902723 /nfs/dbraw/zinc/90/27/23/571902723.db2.gz BWSKGQYZVOOALK-SNVBAGLBSA-N 1 3 184.283 0.353 10 30 ACEEHO C=C(C[NH3+])CN1CCC[C@H](COC)C1 234727154 571908674 /nfs/dbraw/zinc/90/86/74/571908674.db2.gz IQLXCVSJUOJNGL-NSHDSACASA-N 1 3 198.310 0.860 10 30 ACEEHO C=C(CN)C[N@H+]1CCC[C@H](COC)C1 234727154 571908677 /nfs/dbraw/zinc/90/86/77/571908677.db2.gz IQLXCVSJUOJNGL-NSHDSACASA-N 1 3 198.310 0.860 10 30 ACEEHO C=C(CN)C[N@@H+]1CCC[C@H](COC)C1 234727154 571908678 /nfs/dbraw/zinc/90/86/78/571908678.db2.gz IQLXCVSJUOJNGL-NSHDSACASA-N 1 3 198.310 0.860 10 30 ACEEHO C#CCCNC1(C[NH3+])CCSCC1 125289325 571911217 /nfs/dbraw/zinc/91/12/17/571911217.db2.gz DLPAXQFZGBAMLX-UHFFFAOYSA-N 1 3 198.335 0.824 10 30 ACEEHO C=C(C)CN[C@@H](C[NH3+])[C@@H]1CCCOC1 167520090 571913299 /nfs/dbraw/zinc/91/32/99/571913299.db2.gz PYAIROZARMSZPS-MNOVXSKESA-N 1 3 198.310 0.906 10 30 ACEEHO CC#CCCN[C@@H](CC)C[NH3+] 125663717 571914068 /nfs/dbraw/zinc/91/40/68/571914068.db2.gz BRQYGYNPPXFHFW-VIFPVBQESA-N 1 3 154.257 0.727 10 30 ACEEHO C#C[C@H](C)N[C@H](CCC[NH3+])COC 234736525 571920564 /nfs/dbraw/zinc/92/05/64/571920564.db2.gz RCFKKSNLWSTMIT-VHSXEESVSA-N 1 3 184.283 0.352 10 30 ACEEHO C#C[C@@H](C)N[C@H](CCC[NH3+])COC 234747130 571928697 /nfs/dbraw/zinc/92/86/97/571928697.db2.gz RCFKKSNLWSTMIT-NXEZZACHSA-N 1 3 184.283 0.352 10 30 ACEEHO CN(C)/C=[NH+]\[C@@H]1CN2CCC1CC2 308499789 571937489 /nfs/dbraw/zinc/93/74/89/571937489.db2.gz WCDRFARNCQPMSF-UBYNWHESSA-N 1 3 181.283 0.671 10 30 ACEEHO CN(C)/C=[NH+]\[C@H]1CN2CCC1CC2 308499788 571939053 /nfs/dbraw/zinc/93/90/53/571939053.db2.gz WCDRFARNCQPMSF-DFYQSJSGSA-N 1 3 181.283 0.671 10 30 ACEEHO C#C[C@H](C)NCCOCC[NH+](C)C 235520016 571948645 /nfs/dbraw/zinc/94/86/45/571948645.db2.gz FUKMRDFBGVSBKT-JTQLQIEISA-N 1 3 184.283 0.176 10 30 ACEEHO C=CCNC(=[NH2+])SCCN 31362753 571948815 /nfs/dbraw/zinc/94/88/15/571948815.db2.gz SKKUYYUMDVXSCT-UHFFFAOYSA-N 1 3 159.258 0.179 10 30 ACEEHO CC#CCN[C@@H](CCC[NH3+])COC 234777896 571950522 /nfs/dbraw/zinc/95/05/22/571950522.db2.gz BWSKGQYZVOOALK-JTQLQIEISA-N 1 3 184.283 0.353 10 30 ACEEHO C#C[C@H](C)N[C@@H](CCC[NH3+])COC 234798662 571963668 /nfs/dbraw/zinc/96/36/68/571963668.db2.gz RCFKKSNLWSTMIT-UWVGGRQHSA-N 1 3 184.283 0.352 10 30 ACEEHO C=CCN1[C@@H](CC[NH3+])CN(C)C[C@H]1C 219628573 572003648 /nfs/dbraw/zinc/00/36/48/572003648.db2.gz JOYYOFGILGQQLE-MNOVXSKESA-N 1 3 197.326 0.526 10 30 ACEEHO C=CCN1C[C@@H](CC[NH3+])N(C)C[C@@H]1C 219625558 572004382 /nfs/dbraw/zinc/00/43/82/572004382.db2.gz VOHJBTPTAWMFGH-WDEREUQCSA-N 1 3 197.326 0.526 10 30 ACEEHO C=CCN1CC[C@H](C)N(C)C[C@H]1C[NH3+] 219634336 572006158 /nfs/dbraw/zinc/00/61/58/572006158.db2.gz MOOVDXUFCICNRZ-WDEREUQCSA-N 1 3 197.326 0.526 10 30 ACEEHO C=CCN1C[C@H](C)CN(C)C[C@@H]1C[NH3+] 219633569 572007231 /nfs/dbraw/zinc/00/72/31/572007231.db2.gz SLEGBDVQHLUAQA-MNOVXSKESA-N 1 3 197.326 0.383 10 30 ACEEHO C=CCN1C[C@@H](C)CN(C)[C@H](C[NH3+])C1 219633303 572007711 /nfs/dbraw/zinc/00/77/11/572007711.db2.gz MJRDWLDLNLGCDC-WDEREUQCSA-N 1 3 197.326 0.383 10 30 ACEEHO C=CC[N@@H+]1C[C@@H](C)CN(C)[C@H](CN)C1 219633303 572007712 /nfs/dbraw/zinc/00/77/12/572007712.db2.gz MJRDWLDLNLGCDC-WDEREUQCSA-N 1 3 197.326 0.383 10 30 ACEEHO C=CC[N@H+]1C[C@@H](C)CN(C)[C@H](CN)C1 219633303 572007716 /nfs/dbraw/zinc/00/77/16/572007716.db2.gz MJRDWLDLNLGCDC-WDEREUQCSA-N 1 3 197.326 0.383 10 30 ACEEHO C#CCN(C)CC[C@@H](C)CC[NH3+] 393448732 572007717 /nfs/dbraw/zinc/00/77/17/572007717.db2.gz JWTOJFOHRRHBGX-JTQLQIEISA-N 1 3 168.284 0.926 10 30 ACEEHO C#CCN(C)CC[C@H](C)CC[NH3+] 393448733 572007748 /nfs/dbraw/zinc/00/77/48/572007748.db2.gz JWTOJFOHRRHBGX-SNVBAGLBSA-N 1 3 168.284 0.926 10 30 ACEEHO C=CCN1CC[C@@H](C)N(C)C[C@H]1C[NH3+] 219634268 572008118 /nfs/dbraw/zinc/00/81/18/572008118.db2.gz MOOVDXUFCICNRZ-GHMZBOCLSA-N 1 3 197.326 0.526 10 30 ACEEHO C=CC[NH2+]CCN1CCN(C)C[C@@H]1C 235581712 572025664 /nfs/dbraw/zinc/02/56/64/572025664.db2.gz MFWYRNKQFNUCDI-NSHDSACASA-N 1 3 197.326 0.398 10 30 ACEEHO C#CCCN1CC[C@@H](C[NH2+]C)C1 82419888 572026296 /nfs/dbraw/zinc/02/62/96/572026296.db2.gz RMGOXKMFDVVUGB-JTQLQIEISA-N 1 3 166.268 0.551 10 30 ACEEHO C#CCCN(C)C[C@@H]1CC[N@H+](C)C1 82494063 572028981 /nfs/dbraw/zinc/02/89/81/572028981.db2.gz TUYVJNHNFCSYHR-NSHDSACASA-N 1 3 180.295 0.893 10 30 ACEEHO C#CCCN(C)C[C@@H]1CC[N@@H+](C)C1 82494063 572028984 /nfs/dbraw/zinc/02/89/84/572028984.db2.gz TUYVJNHNFCSYHR-NSHDSACASA-N 1 3 180.295 0.893 10 30 ACEEHO C#CCC[NH2+]C[C@@H]1CCN(CC)C1 82496917 572029645 /nfs/dbraw/zinc/02/96/45/572029645.db2.gz GANHXQDFTZEUMO-NSHDSACASA-N 1 3 180.295 0.941 10 30 ACEEHO C#CCCNC[C@@H]1CC[N@@H+](CC)C1 82496917 572029648 /nfs/dbraw/zinc/02/96/48/572029648.db2.gz GANHXQDFTZEUMO-NSHDSACASA-N 1 3 180.295 0.941 10 30 ACEEHO C#CCCNC[C@@H]1CC[N@H+](CC)C1 82496917 572029650 /nfs/dbraw/zinc/02/96/50/572029650.db2.gz GANHXQDFTZEUMO-NSHDSACASA-N 1 3 180.295 0.941 10 30 ACEEHO C#CCCN(C)C[C@H]1CC[N@H+](C)C1 82494062 572030150 /nfs/dbraw/zinc/03/01/50/572030150.db2.gz TUYVJNHNFCSYHR-LLVKDONJSA-N 1 3 180.295 0.893 10 30 ACEEHO C#CCCN(C)C[C@H]1CC[N@@H+](C)C1 82494062 572030153 /nfs/dbraw/zinc/03/01/53/572030153.db2.gz TUYVJNHNFCSYHR-LLVKDONJSA-N 1 3 180.295 0.893 10 30 ACEEHO C=CC[NH2+]CCN1CCN(C)[C@H](C)C1 82485229 572038659 /nfs/dbraw/zinc/03/86/59/572038659.db2.gz NPUCMXKBLXVIJT-LLVKDONJSA-N 1 3 197.326 0.398 10 30 ACEEHO C=CC[N@H+]1[C@@H](CCO)CNCC[C@H]1C 219709883 572042046 /nfs/dbraw/zinc/04/20/46/572042046.db2.gz IXGVOGWPAHHANK-MNOVXSKESA-N 1 3 198.310 0.607 10 30 ACEEHO C=CC[N@@H+]1[C@@H](CCO)CNCC[C@H]1C 219709883 572042050 /nfs/dbraw/zinc/04/20/50/572042050.db2.gz IXGVOGWPAHHANK-MNOVXSKESA-N 1 3 198.310 0.607 10 30 ACEEHO C[C@@H](S)C[NH2+]CCCN 33900942 572042656 /nfs/dbraw/zinc/04/26/56/572042656.db2.gz ISCBSCQIKBVQJB-ZCFIWIBFSA-N 1 3 148.275 0.243 10 30 ACEEHO C#CCNCCN(C)CCC[NH+](C)C 82543957 572046564 /nfs/dbraw/zinc/04/65/64/572046564.db2.gz NYUYDJAUPFZTLW-UHFFFAOYSA-N 1 3 197.326 0.093 10 30 ACEEHO C#CC[NH2+]C[C@H](C)N(C)CCN(C)C 82543889 572047356 /nfs/dbraw/zinc/04/73/56/572047356.db2.gz RZNOBZKRXJQIPY-NSHDSACASA-N 1 3 197.326 0.091 10 30 ACEEHO C=CC[NH2+]CCN(C)CCN(C)C 82543894 572047901 /nfs/dbraw/zinc/04/79/01/572047901.db2.gz KZUJYWHMSNHUKW-UHFFFAOYSA-N 1 3 185.315 0.255 10 30 ACEEHO C#CC[NH2+]C[C@@H](C)N(C)CCN(C)C 82543890 572048113 /nfs/dbraw/zinc/04/81/13/572048113.db2.gz RZNOBZKRXJQIPY-LLVKDONJSA-N 1 3 197.326 0.091 10 30 ACEEHO C=CC[NH2+]C[C@H](C)N(C)CCN(C)C 82543945 572049002 /nfs/dbraw/zinc/04/90/02/572049002.db2.gz BAUKCGJUUVZGOU-NSHDSACASA-N 1 3 199.342 0.644 10 30 ACEEHO C=CC[NH2+]C[C@@H](C)N(C)CCN(C)C 82543946 572049054 /nfs/dbraw/zinc/04/90/54/572049054.db2.gz BAUKCGJUUVZGOU-LLVKDONJSA-N 1 3 199.342 0.644 10 30 ACEEHO C#CCN1CCC(C[NH2+]CC)CC1 82645665 572080987 /nfs/dbraw/zinc/08/09/87/572080987.db2.gz OZVTWYCQODTECM-UHFFFAOYSA-N 1 3 180.295 0.941 10 30 ACEEHO C[NH2+][C@@H](C)C#CCN1CCCC1 34624918 572101642 /nfs/dbraw/zinc/10/16/42/572101642.db2.gz YCSUSKZTNMGNRF-JTQLQIEISA-N 1 3 166.268 0.694 10 30 ACEEHO C#CCN(CC)CC[C@H](C[NH3+])OCC 300947824 572119721 /nfs/dbraw/zinc/11/97/21/572119721.db2.gz GWKIZYFVRRJKCE-LLVKDONJSA-N 1 3 198.310 0.695 10 30 ACEEHO C#CCN(CC)CC[C@@H](C[NH3+])OCC 300947826 572121286 /nfs/dbraw/zinc/12/12/86/572121286.db2.gz GWKIZYFVRRJKCE-NSHDSACASA-N 1 3 198.310 0.695 10 30 ACEEHO C=CCN[C@@]1(C[NH3+])CCOC[C@@H]1C 300951350 572127678 /nfs/dbraw/zinc/12/76/78/572127678.db2.gz FLULVJXRTMDOTK-VHSXEESVSA-N 1 3 184.283 0.516 10 30 ACEEHO C=CCN[C@@]1(C[NH3+])CCOC[C@H]1C 300951343 572128032 /nfs/dbraw/zinc/12/80/32/572128032.db2.gz FLULVJXRTMDOTK-NXEZZACHSA-N 1 3 184.283 0.516 10 30 ACEEHO C=CCN[C@]1(C[NH3+])CCOC[C@H]1C 300951352 572129813 /nfs/dbraw/zinc/12/98/13/572129813.db2.gz FLULVJXRTMDOTK-ZJUUUORDSA-N 1 3 184.283 0.516 10 30 ACEEHO C=CCN[C@]1(C[NH3+])CCOC[C@@H]1C 300951346 572130098 /nfs/dbraw/zinc/13/00/98/572130098.db2.gz FLULVJXRTMDOTK-UWVGGRQHSA-N 1 3 184.283 0.516 10 30 ACEEHO C=C(C[NH2+]C)CN1CCN(C)C[C@H]1C 300355687 572132273 /nfs/dbraw/zinc/13/22/73/572132273.db2.gz QNTGVVITFCNOMF-LLVKDONJSA-N 1 3 197.326 0.398 10 30 ACEEHO C=C(C)CN[C@]1(C[NH3+])CCOC[C@H]1C 300954442 572140632 /nfs/dbraw/zinc/14/06/32/572140632.db2.gz FRPBIDBBZXSGCA-MNOVXSKESA-N 1 3 198.310 0.906 10 30 ACEEHO C=C(C)CN[C@]1(C[NH3+])CCOC[C@@H]1C 300954445 572141640 /nfs/dbraw/zinc/14/16/40/572141640.db2.gz FRPBIDBBZXSGCA-QWRGUYRKSA-N 1 3 198.310 0.906 10 30 ACEEHO C=CCN1CCC(O)(C[NH2+]C)CC1 71499559 572158620 /nfs/dbraw/zinc/15/86/20/572158620.db2.gz DDVFVHCQFFGOHH-UHFFFAOYSA-N 1 3 184.283 0.219 10 30 ACEEHO C=C(C[NH3+])CN1CCN(C)C[C@H]1C 300355518 572166919 /nfs/dbraw/zinc/16/69/19/572166919.db2.gz PIAXJVYXHXKDCU-SNVBAGLBSA-N 1 3 183.299 0.137 10 30 ACEEHO C=C(C)CCN[C@](C)(C[NH3+])COC 687796449 572217775 /nfs/dbraw/zinc/21/77/75/572217775.db2.gz UAVAWOSLKZSGHM-SNVBAGLBSA-N 1 3 186.299 0.906 10 30 ACEEHO C=C(C)CCN[C@@](C)(C[NH3+])COC 687796448 572218969 /nfs/dbraw/zinc/21/89/69/572218969.db2.gz UAVAWOSLKZSGHM-JTQLQIEISA-N 1 3 186.299 0.906 10 30 ACEEHO CC/[NH+]=C\NCCCN(C)C 113653061 572227628 /nfs/dbraw/zinc/22/76/28/572227628.db2.gz BUCCRHDSPUSPKX-UHFFFAOYSA-N 1 3 157.261 0.576 10 30 ACEEHO C#CCC[NH2+][C@@H]1CCNCC1(C)C 300780640 572233584 /nfs/dbraw/zinc/23/35/84/572233584.db2.gz BKUDDDUMUNPQPD-SNVBAGLBSA-N 1 3 180.295 0.987 10 30 ACEEHO C#CCCN[C@@H]1CC[NH2+]CC1(C)C 300780640 572233588 /nfs/dbraw/zinc/23/35/88/572233588.db2.gz BKUDDDUMUNPQPD-SNVBAGLBSA-N 1 3 180.295 0.987 10 30 ACEEHO C=C[C@@H](C)[NH2+]CCOCCN(C)C 235210763 572244203 /nfs/dbraw/zinc/24/42/03/572244203.db2.gz JYALNABQMBRYDH-SNVBAGLBSA-N 1 3 186.299 0.729 10 30 ACEEHO C=C(CN)C[N@H+]1C[C@@H](O)CC[C@@H]1C 307076933 572331029 /nfs/dbraw/zinc/33/10/29/572331029.db2.gz DAXNAKXOBDDNEQ-UWVGGRQHSA-N 1 3 184.283 0.347 10 30 ACEEHO C=C(CN)C[N@@H+]1C[C@@H](O)CC[C@@H]1C 307076933 572331032 /nfs/dbraw/zinc/33/10/32/572331032.db2.gz DAXNAKXOBDDNEQ-UWVGGRQHSA-N 1 3 184.283 0.347 10 30 ACEEHO C#C[C@@H]([NH2+]C1CCNCC1)C(C)C 300963059 572342714 /nfs/dbraw/zinc/34/27/14/572342714.db2.gz RFHKWUXRDSDZKH-LLVKDONJSA-N 1 3 180.295 0.986 10 30 ACEEHO CCCC#CCO/N=C(/CN)C[NH3+] 238219029 572350635 /nfs/dbraw/zinc/35/06/35/572350635.db2.gz JELGFIQVAWAMTE-UHFFFAOYSA-N 1 3 183.255 0.080 10 30 ACEEHO CCCC#CCO/N=C(\CN)C[NH3+] 238219029 572350631 /nfs/dbraw/zinc/35/06/31/572350631.db2.gz JELGFIQVAWAMTE-UHFFFAOYSA-N 1 3 183.255 0.080 10 30 ACEEHO C#CCN(C)C/C=C/C[NH3+] 307174652 572356753 /nfs/dbraw/zinc/35/67/53/572356753.db2.gz QVCOORKGXDDQJN-SNAWJCMRSA-N 1 3 138.214 0.066 10 30 ACEEHO C=C[C@H](C)N1CCC(O)(C[NH3+])CC1 307139423 572358144 /nfs/dbraw/zinc/35/81/44/572358144.db2.gz BFPWJAFTUDEHGO-VIFPVBQESA-N 1 3 184.283 0.347 10 30 ACEEHO CC(C)(C#N)CC[NH2+]CCCN 83638702 572359629 /nfs/dbraw/zinc/35/96/29/572359629.db2.gz HEDLMAAPDIJGJU-UHFFFAOYSA-N 1 3 169.272 0.865 10 30 ACEEHO C=C(C)CNC[C@@H](C)C[NH3+] 307118065 572371378 /nfs/dbraw/zinc/37/13/78/572371378.db2.gz QGWVKAFBQWECRT-QMMMGPOBSA-N 1 3 142.246 0.747 10 30 ACEEHO C=C(C)C[NH2+]C[C@@H](C)CN 307118065 572371384 /nfs/dbraw/zinc/37/13/84/572371384.db2.gz QGWVKAFBQWECRT-QMMMGPOBSA-N 1 3 142.246 0.747 10 30 ACEEHO C#CC[NH2+][C@]1(CN)CCO[C@@H](CC)C1 83758982 572381047 /nfs/dbraw/zinc/38/10/47/572381047.db2.gz XESVWQJZDKMDOS-WDEREUQCSA-N 1 3 196.294 0.496 10 30 ACEEHO C#CC[NH2+][C@@]1(CN)CCO[C@@H](CC)C1 83758980 572381284 /nfs/dbraw/zinc/38/12/84/572381284.db2.gz XESVWQJZDKMDOS-QWRGUYRKSA-N 1 3 196.294 0.496 10 30 ACEEHO C#CC[NH2+][C@@]1(CN)CCO[C@H](CC)C1 83758979 572381630 /nfs/dbraw/zinc/38/16/30/572381630.db2.gz XESVWQJZDKMDOS-MNOVXSKESA-N 1 3 196.294 0.496 10 30 ACEEHO C=CCN[C@@]1(C[NH3+])CCN(C(C)C)C1 83759132 572386344 /nfs/dbraw/zinc/38/63/44/572386344.db2.gz KYJRXYXMNVYOEN-LLVKDONJSA-N 1 3 197.326 0.574 10 30 ACEEHO C=CCN[C@]1(C[NH3+])CCN(C(C)C)C1 83759131 572387328 /nfs/dbraw/zinc/38/73/28/572387328.db2.gz KYJRXYXMNVYOEN-NSHDSACASA-N 1 3 197.326 0.574 10 30 ACEEHO C=CCN[C@@]1(C[NH3+])CCCOCC1 83759158 572388842 /nfs/dbraw/zinc/38/88/42/572388842.db2.gz MPPSRRQJEIPWIB-JTQLQIEISA-N 1 3 184.283 0.660 10 30 ACEEHO C=CCN[C@]1(C[NH3+])CCCOCC1 83759157 572389834 /nfs/dbraw/zinc/38/98/34/572389834.db2.gz MPPSRRQJEIPWIB-SNVBAGLBSA-N 1 3 184.283 0.660 10 30 ACEEHO C=CCN[C@H](C[NH3+])C1CCOCC1 83759297 572390593 /nfs/dbraw/zinc/39/05/93/572390593.db2.gz SWRZFVZRUJNISL-SNVBAGLBSA-N 1 3 184.283 0.516 10 30 ACEEHO C=CCN[C@]1(C[NH3+])CCN(C2CC2)C1 83759137 572391494 /nfs/dbraw/zinc/39/14/94/572391494.db2.gz MQRMWXOMVAWJPY-NSHDSACASA-N 1 3 195.310 0.328 10 30 ACEEHO C=CC[NH2+][C@]1(CN)CCN(C2CC2)C1 83759137 572391499 /nfs/dbraw/zinc/39/14/99/572391499.db2.gz MQRMWXOMVAWJPY-NSHDSACASA-N 1 3 195.310 0.328 10 30 ACEEHO C=CCN[C@@H](C[NH3+])C1CCOCC1 83759294 572392282 /nfs/dbraw/zinc/39/22/82/572392282.db2.gz SWRZFVZRUJNISL-JTQLQIEISA-N 1 3 184.283 0.516 10 30 ACEEHO C#CCN[C@]1(CN)CC[N@@H+](C(C)C)C1 83758725 572394140 /nfs/dbraw/zinc/39/41/40/572394140.db2.gz GOHDNTRIXWLLHG-NSHDSACASA-N 1 3 195.310 0.021 10 30 ACEEHO C#CCN[C@]1(CN)CC[N@H+](C(C)C)C1 83758725 572394144 /nfs/dbraw/zinc/39/41/44/572394144.db2.gz GOHDNTRIXWLLHG-NSHDSACASA-N 1 3 195.310 0.021 10 30 ACEEHO C#CCN[C@@]1(CN)CC[N@@H+](C(C)C)C1 83758726 572394430 /nfs/dbraw/zinc/39/44/30/572394430.db2.gz GOHDNTRIXWLLHG-LLVKDONJSA-N 1 3 195.310 0.021 10 30 ACEEHO C#CCN[C@@]1(CN)CC[N@H+](C(C)C)C1 83758726 572394432 /nfs/dbraw/zinc/39/44/32/572394432.db2.gz GOHDNTRIXWLLHG-LLVKDONJSA-N 1 3 195.310 0.021 10 30 ACEEHO CCCCO/N=C(\CN)C[NH3+] 238231632 572400052 /nfs/dbraw/zinc/40/00/52/572400052.db2.gz YOGKPPGDMFOSSL-UHFFFAOYSA-N 1 3 159.233 0.077 10 30 ACEEHO CCCCO/N=C(/CN)C[NH3+] 238231632 572400056 /nfs/dbraw/zinc/40/00/56/572400056.db2.gz YOGKPPGDMFOSSL-UHFFFAOYSA-N 1 3 159.233 0.077 10 30 ACEEHO C#C[C@H](C)[C@@H](N)C#C[C@H]([NH3+])CC=C 307275029 572414698 /nfs/dbraw/zinc/41/46/98/572414698.db2.gz POJXSVKFCBQKOR-AXFHLTTASA-N 1 3 176.263 0.490 10 30 ACEEHO CCN(CC)CC#C[C@@](C)(O)[C@H](C)[NH3+] 238236958 572414783 /nfs/dbraw/zinc/41/47/83/572414783.db2.gz IRXCTRNTROUMFI-WDEREUQCSA-N 1 3 198.310 0.430 10 30 ACEEHO CCN(CC)CC#C[C@@](C)(O)[C@@H](C)[NH3+] 238236945 572415526 /nfs/dbraw/zinc/41/55/26/572415526.db2.gz IRXCTRNTROUMFI-GHMZBOCLSA-N 1 3 198.310 0.430 10 30 ACEEHO CCN(CC)CC#C[C@](C)(O)[C@H](C)[NH3+] 238237042 572416853 /nfs/dbraw/zinc/41/68/53/572416853.db2.gz IRXCTRNTROUMFI-QWRGUYRKSA-N 1 3 198.310 0.430 10 30 ACEEHO CCN(CC)CC#C[C@](C)(O)[C@@H](C)[NH3+] 238237029 572418126 /nfs/dbraw/zinc/41/81/26/572418126.db2.gz IRXCTRNTROUMFI-MNOVXSKESA-N 1 3 198.310 0.430 10 30 ACEEHO N#CCC1(C[NH2+]CCCN)CC1 83854123 572427062 /nfs/dbraw/zinc/42/70/62/572427062.db2.gz MPNJRISFVXXSGK-UHFFFAOYSA-N 1 3 167.256 0.619 10 30 ACEEHO C#CCC[NH2+]C[C@@H](C)CN 307284013 572428814 /nfs/dbraw/zinc/42/88/14/572428814.db2.gz KSEPUEQQSNAPCP-QMMMGPOBSA-N 1 3 140.230 0.194 10 30 ACEEHO C#CCCNC[C@@H](C)C[NH3+] 307284013 572428819 /nfs/dbraw/zinc/42/88/19/572428819.db2.gz KSEPUEQQSNAPCP-QMMMGPOBSA-N 1 3 140.230 0.194 10 30 ACEEHO C=CCC[N@@H+](C)C[C@@H](CN)OC 308025228 572430901 /nfs/dbraw/zinc/43/09/01/572430901.db2.gz WWVOBWOBQQEZBI-SECBINFHSA-N 1 3 172.272 0.468 10 30 ACEEHO C=CCC[N@H+](C)C[C@@H](CN)OC 308025228 572430905 /nfs/dbraw/zinc/43/09/05/572430905.db2.gz WWVOBWOBQQEZBI-SECBINFHSA-N 1 3 172.272 0.468 10 30 ACEEHO C=CCCN(C)C[C@@H](C[NH3+])OC 308025228 572430911 /nfs/dbraw/zinc/43/09/11/572430911.db2.gz WWVOBWOBQQEZBI-SECBINFHSA-N 1 3 172.272 0.468 10 30 ACEEHO C=CCC[N@@H+](C)C[C@H](CN)OC 308025229 572431793 /nfs/dbraw/zinc/43/17/93/572431793.db2.gz WWVOBWOBQQEZBI-VIFPVBQESA-N 1 3 172.272 0.468 10 30 ACEEHO C=CCC[N@H+](C)C[C@H](CN)OC 308025229 572431796 /nfs/dbraw/zinc/43/17/96/572431796.db2.gz WWVOBWOBQQEZBI-VIFPVBQESA-N 1 3 172.272 0.468 10 30 ACEEHO C=CCCN(C)C[C@H](C[NH3+])OC 308025229 572431799 /nfs/dbraw/zinc/43/17/99/572431799.db2.gz WWVOBWOBQQEZBI-VIFPVBQESA-N 1 3 172.272 0.468 10 30 ACEEHO C=CCCN1CCC[C@](O)(C[NH3+])C1 238805319 572442314 /nfs/dbraw/zinc/44/23/14/572442314.db2.gz PKQNUWQLWBBDHM-JTQLQIEISA-N 1 3 184.283 0.348 10 30 ACEEHO CN(C)CC#C/C=C/C#CC[NH3+] 307340583 572442658 /nfs/dbraw/zinc/44/26/58/572442658.db2.gz TXIAGCDFBBORGQ-ONEGZZNKSA-N 1 3 162.236 0.070 10 30 ACEEHO C=CCCCN1CCC[C@](O)(C[NH3+])C1 238805321 572443389 /nfs/dbraw/zinc/44/33/89/572443389.db2.gz MBLNGUVMXRGQMZ-NSHDSACASA-N 1 3 198.310 0.738 10 30 ACEEHO C#CCC[N@@H+]1C[C@@H]2CN(C)CC[C@H]2C1 307387651 572463205 /nfs/dbraw/zinc/46/32/05/572463205.db2.gz DMBPJZKIYUOREC-RYUDHWBXSA-N 1 3 192.306 0.893 10 30 ACEEHO C#CCC[N@H+]1C[C@@H]2CN(C)CC[C@H]2C1 307387651 572463209 /nfs/dbraw/zinc/46/32/09/572463209.db2.gz DMBPJZKIYUOREC-RYUDHWBXSA-N 1 3 192.306 0.893 10 30 ACEEHO C=CCN1CC(CC[NH3+])C1 307364503 572468375 /nfs/dbraw/zinc/46/83/75/572468375.db2.gz KFFMETKVTAYVDU-UHFFFAOYSA-N 1 3 140.230 0.453 10 30 ACEEHO C#CCC[N@H+]1C[C@@H]2CCN(C)C[C@@H]2C1 307387650 572469369 /nfs/dbraw/zinc/46/93/69/572469369.db2.gz DMBPJZKIYUOREC-NWDGAFQWSA-N 1 3 192.306 0.893 10 30 ACEEHO C#CCC[N@@H+]1C[C@@H]2CCN(C)C[C@@H]2C1 307387650 572469377 /nfs/dbraw/zinc/46/93/77/572469377.db2.gz DMBPJZKIYUOREC-NWDGAFQWSA-N 1 3 192.306 0.893 10 30 ACEEHO CC[C@@H](C)O/N=C(\CN)C[NH3+] 238260444 572474296 /nfs/dbraw/zinc/47/42/96/572474296.db2.gz FEZJBKNYGRJJPW-ZCFIWIBFSA-N 1 3 159.233 0.075 10 30 ACEEHO CC[C@@H](C)O/N=C(/CN)C[NH3+] 238260444 572474298 /nfs/dbraw/zinc/47/42/98/572474298.db2.gz FEZJBKNYGRJJPW-ZCFIWIBFSA-N 1 3 159.233 0.075 10 30 ACEEHO C=CCN1CCC[C@@H]1CC[NH3+] 141413535 572478483 /nfs/dbraw/zinc/47/84/83/572478483.db2.gz METCXACHJQLIRB-SECBINFHSA-N 1 3 154.257 0.986 10 30 ACEEHO C=CC[N@H+]1CCC[C@@H]1CCN 141413535 572478485 /nfs/dbraw/zinc/47/84/85/572478485.db2.gz METCXACHJQLIRB-SECBINFHSA-N 1 3 154.257 0.986 10 30 ACEEHO C=CC[N@@H+]1CCC[C@@H]1CCN 141413535 572478487 /nfs/dbraw/zinc/47/84/87/572478487.db2.gz METCXACHJQLIRB-SECBINFHSA-N 1 3 154.257 0.986 10 30 ACEEHO C=CCN1CCC[C@H]1CC[NH3+] 141413346 572478511 /nfs/dbraw/zinc/47/85/11/572478511.db2.gz METCXACHJQLIRB-VIFPVBQESA-N 1 3 154.257 0.986 10 30 ACEEHO C=CC[N@H+]1CCC[C@H]1CCN 141413346 572478512 /nfs/dbraw/zinc/47/85/12/572478512.db2.gz METCXACHJQLIRB-VIFPVBQESA-N 1 3 154.257 0.986 10 30 ACEEHO C=CC[N@@H+]1CCC[C@H]1CCN 141413346 572478515 /nfs/dbraw/zinc/47/85/15/572478515.db2.gz METCXACHJQLIRB-VIFPVBQESA-N 1 3 154.257 0.986 10 30 ACEEHO NC/C(C[NH3+])=N\OCc1ccccc1 141461735 572480328 /nfs/dbraw/zinc/48/03/28/572480328.db2.gz AHQWQELEHBMVQJ-UHFFFAOYSA-N 1 3 193.250 0.477 10 30 ACEEHO NC/C(C[NH3+])=N/OCc1ccccc1 141461735 572480333 /nfs/dbraw/zinc/48/03/33/572480333.db2.gz AHQWQELEHBMVQJ-UHFFFAOYSA-N 1 3 193.250 0.477 10 30 ACEEHO C#CCC[N@H+]1C[C@H]2CCN(C)C[C@@H]2C1 307387653 572483573 /nfs/dbraw/zinc/48/35/73/572483573.db2.gz DMBPJZKIYUOREC-VXGBXAGGSA-N 1 3 192.306 0.893 10 30 ACEEHO C#CCC[N@@H+]1C[C@H]2CCN(C)C[C@@H]2C1 307387653 572483577 /nfs/dbraw/zinc/48/35/77/572483577.db2.gz DMBPJZKIYUOREC-VXGBXAGGSA-N 1 3 192.306 0.893 10 30 ACEEHO C=CCN1CCC[N@@H+](C)C[C@@H]1CN 250596422 572489740 /nfs/dbraw/zinc/48/97/40/572489740.db2.gz IUVGXQWNZKJJRU-JTQLQIEISA-N 1 3 183.299 0.137 10 30 ACEEHO C=CCN1CCC[N@H+](C)C[C@@H]1CN 250596422 572489745 /nfs/dbraw/zinc/48/97/45/572489745.db2.gz IUVGXQWNZKJJRU-JTQLQIEISA-N 1 3 183.299 0.137 10 30 ACEEHO CC[NH2+]CC#CCN(CC)CC 238271468 572496248 /nfs/dbraw/zinc/49/62/48/572496248.db2.gz MLJJFSWVTICGDF-UHFFFAOYSA-N 1 3 168.284 0.941 10 30 ACEEHO CCNCC(CS)C[NH2+]CC 238273316 572504110 /nfs/dbraw/zinc/50/41/10/572504110.db2.gz VRUBKYHVKKKVNV-UHFFFAOYSA-N 1 3 176.329 0.751 10 30 ACEEHO C#CCC[NH2+][C@H]1CCNC[C@@H]1C 307465186 572504635 /nfs/dbraw/zinc/50/46/35/572504635.db2.gz MNGAEUMJNMYDTL-UWVGGRQHSA-N 1 3 166.268 0.597 10 30 ACEEHO C#CCC[NH2+][C@@H]1CCNC[C@H]1C 307465184 572513407 /nfs/dbraw/zinc/51/34/07/572513407.db2.gz MNGAEUMJNMYDTL-NXEZZACHSA-N 1 3 166.268 0.597 10 30 ACEEHO C#CCCN[C@@H]1CC[NH2+]C[C@H]1C 307465184 572513409 /nfs/dbraw/zinc/51/34/09/572513409.db2.gz MNGAEUMJNMYDTL-NXEZZACHSA-N 1 3 166.268 0.597 10 30 ACEEHO C#CCC[NH2+][C@H]1CCNC[C@H]1C 307465190 572520503 /nfs/dbraw/zinc/52/05/03/572520503.db2.gz MNGAEUMJNMYDTL-ZJUUUORDSA-N 1 3 166.268 0.597 10 30 ACEEHO C#CCCN[C@H]1CC[NH2+]C[C@H]1C 307465190 572520506 /nfs/dbraw/zinc/52/05/06/572520506.db2.gz MNGAEUMJNMYDTL-ZJUUUORDSA-N 1 3 166.268 0.597 10 30 ACEEHO C#CCC[NH2+][C@@H]1CCNC[C@@H]1C 307465188 572523100 /nfs/dbraw/zinc/52/31/00/572523100.db2.gz MNGAEUMJNMYDTL-VHSXEESVSA-N 1 3 166.268 0.597 10 30 ACEEHO C#CCCN[C@@H]1CC[NH2+]C[C@@H]1C 307465188 572523103 /nfs/dbraw/zinc/52/31/03/572523103.db2.gz MNGAEUMJNMYDTL-VHSXEESVSA-N 1 3 166.268 0.597 10 30 ACEEHO NCC[NH2+]CC/N=C/c1ccccc1 90609908 572531706 /nfs/dbraw/zinc/53/17/06/572531706.db2.gz UWDVNBNPOKNHDY-GXDHUFHOSA-N 1 3 191.278 0.654 10 30 ACEEHO C#CC[C@H](C)N[C@@H](C)C[NH3+] 235143075 572545055 /nfs/dbraw/zinc/54/50/55/572545055.db2.gz KAZLPKYSEOMEIP-YUMQZZPRSA-N 1 3 140.230 0.335 10 30 ACEEHO C=C(C[NH3+])CN1CCC[C@@]12CCOC2 307588726 572548837 /nfs/dbraw/zinc/54/88/37/572548837.db2.gz YIIRMLHATCXWKN-NSHDSACASA-N 1 3 196.294 0.756 10 30 ACEEHO C=C(CN)C[N@@H+]1CCC[C@@]12CCOC2 307588726 572548842 /nfs/dbraw/zinc/54/88/42/572548842.db2.gz YIIRMLHATCXWKN-NSHDSACASA-N 1 3 196.294 0.756 10 30 ACEEHO C=C(CN)C[N@H+]1CCC[C@@]12CCOC2 307588726 572548847 /nfs/dbraw/zinc/54/88/47/572548847.db2.gz YIIRMLHATCXWKN-NSHDSACASA-N 1 3 196.294 0.756 10 30 ACEEHO C=CCNC(=[NH2+])SCCN(C)C 238311941 572551079 /nfs/dbraw/zinc/55/10/79/572551079.db2.gz FTKDDYCKEUHKIB-UHFFFAOYSA-N 1 3 187.312 0.992 10 30 ACEEHO C#CC[C@@H](C)N[C@@H](C)C[NH3+] 235150328 572555779 /nfs/dbraw/zinc/55/57/79/572555779.db2.gz KAZLPKYSEOMEIP-SFYZADRCSA-N 1 3 140.230 0.335 10 30 ACEEHO C=C(C[NH3+])CN1CCC[C@]12CCOC2 307588725 572558819 /nfs/dbraw/zinc/55/88/19/572558819.db2.gz YIIRMLHATCXWKN-LLVKDONJSA-N 1 3 196.294 0.756 10 30 ACEEHO C=C(CN)C[N@@H+]1CCC[C@]12CCOC2 307588725 572558823 /nfs/dbraw/zinc/55/88/23/572558823.db2.gz YIIRMLHATCXWKN-LLVKDONJSA-N 1 3 196.294 0.756 10 30 ACEEHO C=C(CN)C[N@H+]1CCC[C@]12CCOC2 307588725 572558825 /nfs/dbraw/zinc/55/88/25/572558825.db2.gz YIIRMLHATCXWKN-LLVKDONJSA-N 1 3 196.294 0.756 10 30 ACEEHO CC#CCCN[C@@H](C)[C@H](C)[NH3+] 307567561 572562669 /nfs/dbraw/zinc/56/26/69/572562669.db2.gz QWWPMRIWUSDLRY-IUCAKERBSA-N 1 3 154.257 0.725 10 30 ACEEHO C#C[C@H](CC)[NH2+][C@H](C)[C@H](C)N 307567176 572565044 /nfs/dbraw/zinc/56/50/44/572565044.db2.gz PUNDACOHGIUQTB-DJLDLDEBSA-N 1 3 154.257 0.724 10 30 ACEEHO C#CCC[N@@H+]1CCCO[C@@H](CN)C1 306174973 572567252 /nfs/dbraw/zinc/56/72/52/572567252.db2.gz MOBVKBYRQAUDQN-JTQLQIEISA-N 1 3 182.267 0.059 10 30 ACEEHO C#CCC[N@H+]1CCCO[C@@H](CN)C1 306174973 572567258 /nfs/dbraw/zinc/56/72/58/572567258.db2.gz MOBVKBYRQAUDQN-JTQLQIEISA-N 1 3 182.267 0.059 10 30 ACEEHO C=CCN1[C@H](C)CC[N@H+](C)C[C@H]1CN 251534076 572568335 /nfs/dbraw/zinc/56/83/35/572568335.db2.gz AYVPXJNSHMWECB-GHMZBOCLSA-N 1 3 197.326 0.526 10 30 ACEEHO C=CCN1[C@H](C)CC[N@@H+](C)C[C@H]1CN 251534076 572568342 /nfs/dbraw/zinc/56/83/42/572568342.db2.gz AYVPXJNSHMWECB-GHMZBOCLSA-N 1 3 197.326 0.526 10 30 ACEEHO C=CCN1[C@H](C)CCN(C)C[C@H]1C[NH3+] 251534076 572568347 /nfs/dbraw/zinc/56/83/47/572568347.db2.gz AYVPXJNSHMWECB-GHMZBOCLSA-N 1 3 197.326 0.526 10 30 ACEEHO C=CCN1[C@@H](C)CC[N@H+](C)C[C@H]1CN 251534083 572568816 /nfs/dbraw/zinc/56/88/16/572568816.db2.gz AYVPXJNSHMWECB-WDEREUQCSA-N 1 3 197.326 0.526 10 30 ACEEHO C=CCN1[C@@H](C)CC[N@@H+](C)C[C@H]1CN 251534083 572568819 /nfs/dbraw/zinc/56/88/19/572568819.db2.gz AYVPXJNSHMWECB-WDEREUQCSA-N 1 3 197.326 0.526 10 30 ACEEHO C=CCN1[C@@H](C)CCN(C)C[C@H]1C[NH3+] 251534083 572568824 /nfs/dbraw/zinc/56/88/24/572568824.db2.gz AYVPXJNSHMWECB-WDEREUQCSA-N 1 3 197.326 0.526 10 30 ACEEHO C/N=C\C(C)(C)C[NH2+]C 307826060 572569330 /nfs/dbraw/zinc/56/93/30/572569330.db2.gz WOXVTPGMBZPXJT-YVMONPNESA-N 1 3 128.219 0.933 10 30 ACEEHO C=CCN(C)C/C=C\C[NH3+] 307829231 572570507 /nfs/dbraw/zinc/57/05/07/572570507.db2.gz IZDNXZMHWJJQSG-PLNGDYQASA-N 1 3 140.230 0.619 10 30 ACEEHO C#C[C@H](CC)[NH2+][C@@H](C)[C@H](C)N 307567179 572575164 /nfs/dbraw/zinc/57/51/64/572575164.db2.gz PUNDACOHGIUQTB-XHNCKOQMSA-N 1 3 154.257 0.724 10 30 ACEEHO CC#CCCN[C@H](C)[C@@H](C)[NH3+] 307567644 572581851 /nfs/dbraw/zinc/58/18/51/572581851.db2.gz QWWPMRIWUSDLRY-RKDXNWHRSA-N 1 3 154.257 0.725 10 30 ACEEHO C=CCN1C[C@@H](C)N(C)C[C@@H]1CC[NH3+] 251584760 572583554 /nfs/dbraw/zinc/58/35/54/572583554.db2.gz FFWWRTPCZLHDRH-MNOVXSKESA-N 1 3 197.326 0.526 10 30 ACEEHO C=CCN1C[C@H](C)N(C)C[C@@H]1CC[NH3+] 251584769 572583574 /nfs/dbraw/zinc/58/35/74/572583574.db2.gz FFWWRTPCZLHDRH-QWRGUYRKSA-N 1 3 197.326 0.526 10 30 ACEEHO C=CCN[C@H](C[NH3+])C1CCC1 87585061 572585488 /nfs/dbraw/zinc/58/54/88/572585488.db2.gz FZGKAJGXCKRWFB-SECBINFHSA-N 1 3 154.257 0.889 10 30 ACEEHO C=CC[C@@H]([NH3+])CNC 306259084 572588232 /nfs/dbraw/zinc/58/82/32/572588232.db2.gz ZHNDELHHXSKLRO-ZCFIWIBFSA-N 1 3 114.192 0.109 10 30 ACEEHO C=CC[C@H]([NH3+])CNC 306259083 572589312 /nfs/dbraw/zinc/58/93/12/572589312.db2.gz ZHNDELHHXSKLRO-LURJTMIESA-N 1 3 114.192 0.109 10 30 ACEEHO C#CCCC[N@H+]1CC[C@H](CN)C1 160976186 572590169 /nfs/dbraw/zinc/59/01/69/572590169.db2.gz JFPLNANAQITLBP-SNVBAGLBSA-N 1 3 166.268 0.680 10 30 ACEEHO C#CCCC[N@@H+]1CC[C@H](CN)C1 160976186 572590174 /nfs/dbraw/zinc/59/01/74/572590174.db2.gz JFPLNANAQITLBP-SNVBAGLBSA-N 1 3 166.268 0.680 10 30 ACEEHO C#CC[C@@H](CC)NCC[NH3+] 306271149 572597154 /nfs/dbraw/zinc/59/71/54/572597154.db2.gz VHGOPOXXJNEMRR-MRVPVSSYSA-N 1 3 140.230 0.337 10 30 ACEEHO C=CCN1C[C@H](C[NH3+])N(C)CC[C@H]1C 251602719 572597307 /nfs/dbraw/zinc/59/73/07/572597307.db2.gz GJRCRPASQJUDNB-MNOVXSKESA-N 1 3 197.326 0.526 10 30 ACEEHO C=CC[N@H+]1C[C@H](CN)N(C)CC[C@H]1C 251602719 572597311 /nfs/dbraw/zinc/59/73/11/572597311.db2.gz GJRCRPASQJUDNB-MNOVXSKESA-N 1 3 197.326 0.526 10 30 ACEEHO C=CC[N@@H+]1C[C@H](CN)N(C)CC[C@H]1C 251602719 572597316 /nfs/dbraw/zinc/59/73/16/572597316.db2.gz GJRCRPASQJUDNB-MNOVXSKESA-N 1 3 197.326 0.526 10 30 ACEEHO C=CCN1C[C@H](C[NH3+])N(C)CC[C@@H]1C 251602744 572597534 /nfs/dbraw/zinc/59/75/34/572597534.db2.gz GJRCRPASQJUDNB-QWRGUYRKSA-N 1 3 197.326 0.526 10 30 ACEEHO C=CC[N@H+]1C[C@H](CN)N(C)CC[C@@H]1C 251602744 572597537 /nfs/dbraw/zinc/59/75/37/572597537.db2.gz GJRCRPASQJUDNB-QWRGUYRKSA-N 1 3 197.326 0.526 10 30 ACEEHO C=CC[N@@H+]1C[C@H](CN)N(C)CC[C@@H]1C 251602744 572597539 /nfs/dbraw/zinc/59/75/39/572597539.db2.gz GJRCRPASQJUDNB-QWRGUYRKSA-N 1 3 197.326 0.526 10 30 ACEEHO C=CCN1C[C@H](C)N(C)[C@H](CC[NH3+])C1 251614271 572597599 /nfs/dbraw/zinc/59/75/99/572597599.db2.gz HCVSWBIEKSZVSQ-WDEREUQCSA-N 1 3 197.326 0.526 10 30 ACEEHO C=CCN1C[C@@H](C)N(C)[C@H](CC[NH3+])C1 251614266 572597756 /nfs/dbraw/zinc/59/77/56/572597756.db2.gz HCVSWBIEKSZVSQ-GHMZBOCLSA-N 1 3 197.326 0.526 10 30 ACEEHO CC#CCNC[C@@H](C)C[NH3+] 306317239 572599923 /nfs/dbraw/zinc/59/99/23/572599923.db2.gz HTQOCWYGRVPEQR-QMMMGPOBSA-N 1 3 140.230 0.194 10 30 ACEEHO C#C[C@H](CC)[NH2+][C@H](C)[C@@H](C)N 307567178 572600870 /nfs/dbraw/zinc/60/08/70/572600870.db2.gz PUNDACOHGIUQTB-IWSPIJDZSA-N 1 3 154.257 0.724 10 30 ACEEHO C=CCC[C@H]([NH3+])CNCC 306310960 572604667 /nfs/dbraw/zinc/60/46/67/572604667.db2.gz QYYQSLFKARRTEK-QMMMGPOBSA-N 1 3 142.246 0.889 10 30 ACEEHO C=CCN1[C@@H](C)CN(C)C[C@H]1CC[NH3+] 251646635 572605026 /nfs/dbraw/zinc/60/50/26/572605026.db2.gz JOYYOFGILGQQLE-WDEREUQCSA-N 1 3 197.326 0.526 10 30 ACEEHO C=CCN1[C@H](C)CN(C)C[C@H]1CC[NH3+] 251646630 572605986 /nfs/dbraw/zinc/60/59/86/572605986.db2.gz JOYYOFGILGQQLE-GHMZBOCLSA-N 1 3 197.326 0.526 10 30 ACEEHO C#C[C@H](CC)[NH2+][C@@H](C)[C@@H](C)N 307567177 572606614 /nfs/dbraw/zinc/60/66/14/572606614.db2.gz PUNDACOHGIUQTB-HRDYMLBCSA-N 1 3 154.257 0.724 10 30 ACEEHO C=CCN1C[C@H](C[NH3+])N(C)C[C@H](C)C1 251680557 572607601 /nfs/dbraw/zinc/60/76/01/572607601.db2.gz MJRDWLDLNLGCDC-QWRGUYRKSA-N 1 3 197.326 0.383 10 30 ACEEHO C=CC[N@@H+]1C[C@@H](C)CN(C)[C@@H](CN)C1 251680557 572607602 /nfs/dbraw/zinc/60/76/02/572607602.db2.gz MJRDWLDLNLGCDC-QWRGUYRKSA-N 1 3 197.326 0.383 10 30 ACEEHO C=CC[N@H+]1C[C@@H](C)CN(C)[C@@H](CN)C1 251680557 572607604 /nfs/dbraw/zinc/60/76/04/572607604.db2.gz MJRDWLDLNLGCDC-QWRGUYRKSA-N 1 3 197.326 0.383 10 30 ACEEHO C=CCN1C[C@H](C)CN(C)[C@@H](C[NH3+])C1 251680555 572607712 /nfs/dbraw/zinc/60/77/12/572607712.db2.gz MJRDWLDLNLGCDC-MNOVXSKESA-N 1 3 197.326 0.383 10 30 ACEEHO C=CC[N@H+]1C[C@H](CN)N(C)C[C@@H](C)C1 251680555 572607716 /nfs/dbraw/zinc/60/77/16/572607716.db2.gz MJRDWLDLNLGCDC-MNOVXSKESA-N 1 3 197.326 0.383 10 30 ACEEHO C=CC[N@@H+]1C[C@H](CN)N(C)C[C@@H](C)C1 251680555 572607720 /nfs/dbraw/zinc/60/77/20/572607720.db2.gz MJRDWLDLNLGCDC-MNOVXSKESA-N 1 3 197.326 0.383 10 30 ACEEHO C=CCN1CC[C@H](C)N(C)C[C@@H]1C[NH3+] 251682983 572609178 /nfs/dbraw/zinc/60/91/78/572609178.db2.gz MOOVDXUFCICNRZ-QWRGUYRKSA-N 1 3 197.326 0.526 10 30 ACEEHO C#CCCCNCC(C)(C)[NH2+]C 308073055 572608711 /nfs/dbraw/zinc/60/87/11/572608711.db2.gz CHGJDLHEBOBIGB-UHFFFAOYSA-N 1 3 168.284 0.987 10 30 ACEEHO C=CCN1CC[C@@H](C)N(C)C[C@@H]1C[NH3+] 251682982 572608840 /nfs/dbraw/zinc/60/88/40/572608840.db2.gz MOOVDXUFCICNRZ-MNOVXSKESA-N 1 3 197.326 0.526 10 30 ACEEHO CC#CCNC[C@H](C)C[NH3+] 306317231 572609480 /nfs/dbraw/zinc/60/94/80/572609480.db2.gz HTQOCWYGRVPEQR-MRVPVSSYSA-N 1 3 140.230 0.194 10 30 ACEEHO C=CCC[C@@H]([NH3+])CNCC 306310957 572613898 /nfs/dbraw/zinc/61/38/98/572613898.db2.gz QYYQSLFKARRTEK-MRVPVSSYSA-N 1 3 142.246 0.889 10 30 ACEEHO C#CC[NH2+][C@]1(CN)CCC1(C)C 306366281 572619064 /nfs/dbraw/zinc/61/90/64/572619064.db2.gz HGUHMJUXVGZMRA-JTQLQIEISA-N 1 3 166.268 0.727 10 30 ACEEHO CC#CCC[N@@H+]1CCCO[C@H](CN)C1 306319448 572618213 /nfs/dbraw/zinc/61/82/13/572618213.db2.gz AGKVMZAVBYDQPS-LLVKDONJSA-N 1 3 196.294 0.449 10 30 ACEEHO CC#CCC[N@H+]1CCCO[C@H](CN)C1 306319448 572618215 /nfs/dbraw/zinc/61/82/15/572618215.db2.gz AGKVMZAVBYDQPS-LLVKDONJSA-N 1 3 196.294 0.449 10 30 ACEEHO CC#CCC[N@@H+]1CCCO[C@@H](CN)C1 306319450 572621101 /nfs/dbraw/zinc/62/11/01/572621101.db2.gz AGKVMZAVBYDQPS-NSHDSACASA-N 1 3 196.294 0.449 10 30 ACEEHO CC#CCC[N@H+]1CCCO[C@@H](CN)C1 306319450 572621104 /nfs/dbraw/zinc/62/11/04/572621104.db2.gz AGKVMZAVBYDQPS-NSHDSACASA-N 1 3 196.294 0.449 10 30 ACEEHO C=CCN1C[C@H](C)CN(C)C[C@H]1C[NH3+] 251752043 572622436 /nfs/dbraw/zinc/62/24/36/572622436.db2.gz SLEGBDVQHLUAQA-GHMZBOCLSA-N 1 3 197.326 0.383 10 30 ACEEHO C=CCN1C[C@@H](C)CN(C)C[C@H]1C[NH3+] 251752044 572622771 /nfs/dbraw/zinc/62/27/71/572622771.db2.gz SLEGBDVQHLUAQA-WDEREUQCSA-N 1 3 197.326 0.383 10 30 ACEEHO C#CC[NH2+][C@@]1(CN)CCC1(C)C 306366282 572623104 /nfs/dbraw/zinc/62/31/04/572623104.db2.gz HGUHMJUXVGZMRA-SNVBAGLBSA-N 1 3 166.268 0.727 10 30 ACEEHO C#CCCN[C@H](C)[C@H](C)[NH3+] 307660855 572626677 /nfs/dbraw/zinc/62/66/77/572626677.db2.gz UYIXIXRVPZFYIH-JGVFFNPUSA-N 1 3 140.230 0.335 10 30 ACEEHO C#C[C@@H](C)NC[C@@H](C)C[NH3+] 306458588 572627546 /nfs/dbraw/zinc/62/75/46/572627546.db2.gz ZWIDCPQTGBGEFB-JGVFFNPUSA-N 1 3 140.230 0.193 10 30 ACEEHO C=CCN1C[C@H](CC[NH3+])N(C)C[C@H]1C 251775152 572630325 /nfs/dbraw/zinc/63/03/25/572630325.db2.gz VOHJBTPTAWMFGH-MNOVXSKESA-N 1 3 197.326 0.526 10 30 ACEEHO C=CCN[C@H](C)[C@H]1CC[NH2+]C1 307649402 572634459 /nfs/dbraw/zinc/63/44/59/572634459.db2.gz GHFARNCEQQUNQI-BDAKNGLRSA-N 1 3 154.257 0.760 10 30 ACEEHO C#C[C@@H](C)NC[C@H](C)C[NH3+] 306458587 572634543 /nfs/dbraw/zinc/63/45/43/572634543.db2.gz ZWIDCPQTGBGEFB-HTQZYQBOSA-N 1 3 140.230 0.193 10 30 ACEEHO C=CCN1C[C@H](CC[NH3+])N(C)C[C@@H]1C 251775155 572635521 /nfs/dbraw/zinc/63/55/21/572635521.db2.gz VOHJBTPTAWMFGH-QWRGUYRKSA-N 1 3 197.326 0.526 10 30 ACEEHO C=CC[N@H+]1CCCN(C)[C@H](CN)C1 250359169 572636604 /nfs/dbraw/zinc/63/66/04/572636604.db2.gz BLMOYVQSKMULLU-SNVBAGLBSA-N 1 3 183.299 0.137 10 30 ACEEHO C=CC[N@@H+]1CCCN(C)[C@H](CN)C1 250359169 572636608 /nfs/dbraw/zinc/63/66/08/572636608.db2.gz BLMOYVQSKMULLU-SNVBAGLBSA-N 1 3 183.299 0.137 10 30 ACEEHO C#CC[C@H](C)N[C@@H](C)[C@@H](C)[NH3+] 307615279 572640207 /nfs/dbraw/zinc/64/02/07/572640207.db2.gz OEEJXBKJZQVWRO-YIZRAAEISA-N 1 3 154.257 0.724 10 30 ACEEHO C#C[C@H](C)NC[C@H](C)C[NH3+] 306458589 572640751 /nfs/dbraw/zinc/64/07/51/572640751.db2.gz ZWIDCPQTGBGEFB-SFYZADRCSA-N 1 3 140.230 0.193 10 30 ACEEHO C=C[C@@H](C)NC[C@@H](C)C[NH3+] 306423138 572642109 /nfs/dbraw/zinc/64/21/09/572642109.db2.gz AYYKBORDCSFTCI-JGVFFNPUSA-N 1 3 142.246 0.745 10 30 ACEEHO C=C[C@@H](C)[NH2+]C[C@@H](C)CN 306423138 572642114 /nfs/dbraw/zinc/64/21/14/572642114.db2.gz AYYKBORDCSFTCI-JGVFFNPUSA-N 1 3 142.246 0.745 10 30 ACEEHO C#CC[C@H](C)N[C@H](C)[C@H](C)[NH3+] 307615278 572642299 /nfs/dbraw/zinc/64/22/99/572642299.db2.gz OEEJXBKJZQVWRO-XHNCKOQMSA-N 1 3 154.257 0.724 10 30 ACEEHO C#CCCNC[C@H]1CCC[NH2+]C1 87647307 572643030 /nfs/dbraw/zinc/64/30/30/572643030.db2.gz IYQDXKBIEDKIJD-SNVBAGLBSA-N 1 3 166.268 0.599 10 30 ACEEHO C#CCC[NH2+]C[C@H]1CCCNC1 87647307 572643031 /nfs/dbraw/zinc/64/30/31/572643031.db2.gz IYQDXKBIEDKIJD-SNVBAGLBSA-N 1 3 166.268 0.599 10 30 ACEEHO C=C[C@H](C)NC[C@H](C)C[NH3+] 306423141 572644857 /nfs/dbraw/zinc/64/48/57/572644857.db2.gz AYYKBORDCSFTCI-SFYZADRCSA-N 1 3 142.246 0.745 10 30 ACEEHO C=C[C@H](C)[NH2+]C[C@H](C)CN 306423141 572644862 /nfs/dbraw/zinc/64/48/62/572644862.db2.gz AYYKBORDCSFTCI-SFYZADRCSA-N 1 3 142.246 0.745 10 30 ACEEHO C=CC[C@H]([NH3+])CNC1CC1 307625042 572646644 /nfs/dbraw/zinc/64/66/44/572646644.db2.gz OZWIVBASTLOOLG-ZETCQYMHSA-N 1 3 140.230 0.642 10 30 ACEEHO C=CCN[C@@H](C)[C@@H]1CC[NH2+]C1 307649404 572648629 /nfs/dbraw/zinc/64/86/29/572648629.db2.gz GHFARNCEQQUNQI-DTWKUNHWSA-N 1 3 154.257 0.760 10 30 ACEEHO C=CCN[C@@H](C)[C@H]1CC[NH2+]C1 307649407 572649142 /nfs/dbraw/zinc/64/91/42/572649142.db2.gz GHFARNCEQQUNQI-IUCAKERBSA-N 1 3 154.257 0.760 10 30 ACEEHO C#CC[C@H](C)N[C@@H](C)[C@H](C)[NH3+] 307615276 572652311 /nfs/dbraw/zinc/65/23/11/572652311.db2.gz OEEJXBKJZQVWRO-CIUDSAMLSA-N 1 3 154.257 0.724 10 30 ACEEHO C=C[C@H](N)CC[NH+]1CCCC1 307650955 572654855 /nfs/dbraw/zinc/65/48/55/572654855.db2.gz HXYDVXGFVJGMEA-VIFPVBQESA-N 1 3 154.257 0.986 10 30 ACEEHO C#C[C@H](CC)NC[C@@H](C)C[NH3+] 307857763 572657742 /nfs/dbraw/zinc/65/77/42/572657742.db2.gz DIVDXJDYIIUESP-DTWKUNHWSA-N 1 3 154.257 0.583 10 30 ACEEHO C#C[C@H](CC)NC[C@H](C)C[NH3+] 307857765 572658575 /nfs/dbraw/zinc/65/85/75/572658575.db2.gz DIVDXJDYIIUESP-RKDXNWHRSA-N 1 3 154.257 0.583 10 30 ACEEHO C#C[C@@H](CC)NC[C@@H](C)C[NH3+] 307857764 572660253 /nfs/dbraw/zinc/66/02/53/572660253.db2.gz DIVDXJDYIIUESP-IUCAKERBSA-N 1 3 154.257 0.583 10 30 ACEEHO C#C[C@@H](CC)NC[C@H](C)C[NH3+] 307857762 572660262 /nfs/dbraw/zinc/66/02/62/572660262.db2.gz DIVDXJDYIIUESP-BDAKNGLRSA-N 1 3 154.257 0.583 10 30 ACEEHO C#C[C@H](C)NC[C@@H](C)C[NH3+] 306458590 572661664 /nfs/dbraw/zinc/66/16/64/572661664.db2.gz ZWIDCPQTGBGEFB-YUMQZZPRSA-N 1 3 140.230 0.193 10 30 ACEEHO C=C[C@H](C)NC[C@@H](C)C[NH3+] 306423143 572665353 /nfs/dbraw/zinc/66/53/53/572665353.db2.gz AYYKBORDCSFTCI-YUMQZZPRSA-N 1 3 142.246 0.745 10 30 ACEEHO C=C[C@H](C)[NH2+]C[C@@H](C)CN 306423143 572665357 /nfs/dbraw/zinc/66/53/57/572665357.db2.gz AYYKBORDCSFTCI-YUMQZZPRSA-N 1 3 142.246 0.745 10 30 ACEEHO C#CCN(CC)C/C=C\C[NH3+] 307865383 572671630 /nfs/dbraw/zinc/67/16/30/572671630.db2.gz FOUMHUGUBQGUPQ-WAYWQWQTSA-N 1 3 152.241 0.456 10 30 ACEEHO C#CCN(CC)C/C=C/C[NH3+] 307865381 572673034 /nfs/dbraw/zinc/67/30/34/572673034.db2.gz FOUMHUGUBQGUPQ-AATRIKPKSA-N 1 3 152.241 0.456 10 30 ACEEHO C#CC[C@H](C)N[C@H](C)[C@@H](C)[NH3+] 307615277 572673740 /nfs/dbraw/zinc/67/37/40/572673740.db2.gz OEEJXBKJZQVWRO-DJLDLDEBSA-N 1 3 154.257 0.724 10 30 ACEEHO C#CCN1CCC([C@H]2CC[NH2+]C2)CC1 307604621 572676345 /nfs/dbraw/zinc/67/63/45/572676345.db2.gz WSOJXUKQHPSUOJ-LBPRGKRZSA-N 1 3 192.306 0.941 10 30 ACEEHO C=CC[N@H+]1C[C@@H]2CN(C)C[C@@H]2C1 306581679 572675931 /nfs/dbraw/zinc/67/59/31/572675931.db2.gz ZXRUANDPOZDBED-AOOOYVTPSA-N 1 3 166.268 0.666 10 30 ACEEHO C=CC[N@@H+]1C[C@@H]2CN(C)C[C@@H]2C1 306581679 572675937 /nfs/dbraw/zinc/67/59/37/572675937.db2.gz ZXRUANDPOZDBED-AOOOYVTPSA-N 1 3 166.268 0.666 10 30 ACEEHO C#CC[C@H](C)[NH2+][C@H]1CCNC[C@@H]1C 306534262 572677858 /nfs/dbraw/zinc/67/78/58/572677858.db2.gz KSOVLZULSPSRHZ-DCAQKATOSA-N 1 3 180.295 0.986 10 30 ACEEHO C#CC[C@H](C)N[C@H]1CC[NH2+]C[C@@H]1C 306534262 572677861 /nfs/dbraw/zinc/67/78/61/572677861.db2.gz KSOVLZULSPSRHZ-DCAQKATOSA-N 1 3 180.295 0.986 10 30 ACEEHO C#CCN1CCC([C@@H]2CC[NH2+]C2)CC1 307604620 572679468 /nfs/dbraw/zinc/67/94/68/572679468.db2.gz WSOJXUKQHPSUOJ-GFCCVEGCSA-N 1 3 192.306 0.941 10 30 ACEEHO C#CCCN[C@H](C)[C@@H](C)[NH3+] 307660853 572683103 /nfs/dbraw/zinc/68/31/03/572683103.db2.gz UYIXIXRVPZFYIH-HTQZYQBOSA-N 1 3 140.230 0.335 10 30 ACEEHO C=C(CN)C[N@@H+]1CCC[C@H](O)CC1 306531131 572684656 /nfs/dbraw/zinc/68/46/56/572684656.db2.gz HYACTZSXPOSEFV-JTQLQIEISA-N 1 3 184.283 0.348 10 30 ACEEHO C=C(CN)C[N@H+]1CCC[C@H](O)CC1 306531131 572684660 /nfs/dbraw/zinc/68/46/60/572684660.db2.gz HYACTZSXPOSEFV-JTQLQIEISA-N 1 3 184.283 0.348 10 30 ACEEHO C=CCN1CCO[C@H]2C[NH2+]CC[C@H]2C1 306596104 572686643 /nfs/dbraw/zinc/68/66/43/572686643.db2.gz UXCHQOSGLWDCKX-QWRGUYRKSA-N 1 3 196.294 0.483 10 30 ACEEHO C#CCCN[C@@H](C)[C@H](C)[NH3+] 307660968 572688991 /nfs/dbraw/zinc/68/89/91/572688991.db2.gz UYIXIXRVPZFYIH-YUMQZZPRSA-N 1 3 140.230 0.335 10 30 ACEEHO C#CC(C)(C)NC[C@@H](C)C[NH3+] 307682794 572689835 /nfs/dbraw/zinc/68/98/35/572689835.db2.gz GGBYLBHURVHVIS-QMMMGPOBSA-N 1 3 154.257 0.583 10 30 ACEEHO C=C(CN)C[N@@H+]1CC[C@@H](O)[C@H](C)C1 299967785 572692595 /nfs/dbraw/zinc/69/25/95/572692595.db2.gz ZTAVFYPQADHLKN-NXEZZACHSA-N 1 3 184.283 0.204 10 30 ACEEHO C=C(CN)C[N@H+]1CC[C@@H](O)[C@H](C)C1 299967785 572692601 /nfs/dbraw/zinc/69/26/01/572692601.db2.gz ZTAVFYPQADHLKN-NXEZZACHSA-N 1 3 184.283 0.204 10 30 ACEEHO C=C(C[NH3+])CN1CCN(C)[C@H](C)C1 299965318 572695281 /nfs/dbraw/zinc/69/52/81/572695281.db2.gz LBZOUTFLDUURDB-SNVBAGLBSA-N 1 3 183.299 0.137 10 30 ACEEHO C=C(CN)C[N@H+]1CC[C@@H](C)[C@H](O)C1 299964707 572696062 /nfs/dbraw/zinc/69/60/62/572696062.db2.gz GPLVXMQVDCOUSN-NXEZZACHSA-N 1 3 184.283 0.204 10 30 ACEEHO C=C(CN)C[N@@H+]1CC[C@@H](C)[C@H](O)C1 299964707 572696067 /nfs/dbraw/zinc/69/60/67/572696067.db2.gz GPLVXMQVDCOUSN-NXEZZACHSA-N 1 3 184.283 0.204 10 30 ACEEHO C=C(CN)C[N@H+]1CC[C@H](C)[C@H](O)C1 299964709 572696206 /nfs/dbraw/zinc/69/62/06/572696206.db2.gz GPLVXMQVDCOUSN-VHSXEESVSA-N 1 3 184.283 0.204 10 30 ACEEHO C=C(CN)C[N@@H+]1CC[C@H](C)[C@H](O)C1 299964709 572696210 /nfs/dbraw/zinc/69/62/10/572696210.db2.gz GPLVXMQVDCOUSN-VHSXEESVSA-N 1 3 184.283 0.204 10 30 ACEEHO C#CC[C@H](C)[NH2+][C@H]1CCNC[C@H]1C 306534269 572697770 /nfs/dbraw/zinc/69/77/70/572697770.db2.gz KSOVLZULSPSRHZ-VWYCJHECSA-N 1 3 180.295 0.986 10 30 ACEEHO C#CC[C@H](C)N[C@H]1CC[NH2+]C[C@H]1C 306534269 572697776 /nfs/dbraw/zinc/69/77/76/572697776.db2.gz KSOVLZULSPSRHZ-VWYCJHECSA-N 1 3 180.295 0.986 10 30 ACEEHO C=CC[NH+]1C[C@@H]2CN(C)C[C@H]2C1 306581681 572698178 /nfs/dbraw/zinc/69/81/78/572698178.db2.gz ZXRUANDPOZDBED-UWVGGRQHSA-N 1 3 166.268 0.666 10 30 ACEEHO C=C(CN)C[N@@H+]1CCC[C@@H](O)CC1 306531133 572698348 /nfs/dbraw/zinc/69/83/48/572698348.db2.gz HYACTZSXPOSEFV-SNVBAGLBSA-N 1 3 184.283 0.348 10 30 ACEEHO C=C(CN)C[N@H+]1CCC[C@@H](O)CC1 306531133 572698352 /nfs/dbraw/zinc/69/83/52/572698352.db2.gz HYACTZSXPOSEFV-SNVBAGLBSA-N 1 3 184.283 0.348 10 30 ACEEHO C=C(CN)C[N@@H+]1CC[C@H](O)[C@H](C)C1 299967787 572698531 /nfs/dbraw/zinc/69/85/31/572698531.db2.gz ZTAVFYPQADHLKN-ZJUUUORDSA-N 1 3 184.283 0.204 10 30 ACEEHO C=C(CN)C[N@H+]1CC[C@H](O)[C@H](C)C1 299967787 572698534 /nfs/dbraw/zinc/69/85/34/572698534.db2.gz ZTAVFYPQADHLKN-ZJUUUORDSA-N 1 3 184.283 0.204 10 30 ACEEHO C=C(CN)C[N@@H+]1C[C@@H](C)C[C@@H](O)C1 306646598 572705155 /nfs/dbraw/zinc/70/51/55/572705155.db2.gz FJMYMSSFWSOJAG-WCBMZHEXSA-N 1 3 184.283 0.204 10 30 ACEEHO C=C(CN)C[N@H+]1C[C@@H](C)C[C@@H](O)C1 306646598 572705160 /nfs/dbraw/zinc/70/51/60/572705160.db2.gz FJMYMSSFWSOJAG-WCBMZHEXSA-N 1 3 184.283 0.204 10 30 ACEEHO C=C(CN)C[N@H+]1C[C@@H](O)C[C@@H](C)C1 306646593 572705230 /nfs/dbraw/zinc/70/52/30/572705230.db2.gz FJMYMSSFWSOJAG-SCZZXKLOSA-N 1 3 184.283 0.204 10 30 ACEEHO C=C(CN)C[N@@H+]1C[C@@H](O)C[C@@H](C)C1 306646593 572705234 /nfs/dbraw/zinc/70/52/34/572705234.db2.gz FJMYMSSFWSOJAG-SCZZXKLOSA-N 1 3 184.283 0.204 10 30 ACEEHO C=CCN1CCN(C)C[C@@H]1CC[NH3+] 250381853 572714536 /nfs/dbraw/zinc/71/45/36/572714536.db2.gz MHKQLIZZXSZTGY-JTQLQIEISA-N 1 3 183.299 0.137 10 30 ACEEHO C#CCC[N@H+]1C[C@@H](C)[C@](C)(CN)C1 306632820 572716716 /nfs/dbraw/zinc/71/67/16/572716716.db2.gz PZBMVXGSHLOQLX-GHMZBOCLSA-N 1 3 180.295 0.926 10 30 ACEEHO C#CCC[N@@H+]1C[C@@H](C)[C@](C)(CN)C1 306632820 572716719 /nfs/dbraw/zinc/71/67/19/572716719.db2.gz PZBMVXGSHLOQLX-GHMZBOCLSA-N 1 3 180.295 0.926 10 30 ACEEHO C=CCCN1CCN(C2C[NH2+]C2)CC1 85279744 572718645 /nfs/dbraw/zinc/71/86/45/572718645.db2.gz DTPIAMKHOHPTIG-UHFFFAOYSA-N 1 3 195.310 0.152 10 30 ACEEHO C#CCC[N@H+]1C[C@@H](C)[C@@](C)(CN)C1 306632821 572718979 /nfs/dbraw/zinc/71/89/79/572718979.db2.gz PZBMVXGSHLOQLX-MNOVXSKESA-N 1 3 180.295 0.926 10 30 ACEEHO C#CCC[N@@H+]1C[C@@H](C)[C@@](C)(CN)C1 306632821 572718984 /nfs/dbraw/zinc/71/89/84/572718984.db2.gz PZBMVXGSHLOQLX-MNOVXSKESA-N 1 3 180.295 0.926 10 30 ACEEHO C=C1CN2CCC[C@H]2CN1CC[NH3+] 306658165 572720264 /nfs/dbraw/zinc/72/02/64/572720264.db2.gz NOYMJTNBZHHPHR-JTQLQIEISA-N 1 3 181.283 0.239 10 30 ACEEHO C#CCC[N@H+]1C[C@H](C)[C@](C)(CN)C1 306632827 572727025 /nfs/dbraw/zinc/72/70/25/572727025.db2.gz PZBMVXGSHLOQLX-WDEREUQCSA-N 1 3 180.295 0.926 10 30 ACEEHO C#CCC[N@@H+]1C[C@H](C)[C@](C)(CN)C1 306632827 572727029 /nfs/dbraw/zinc/72/70/29/572727029.db2.gz PZBMVXGSHLOQLX-WDEREUQCSA-N 1 3 180.295 0.926 10 30 ACEEHO C=C(CN)C[N@@H+]1C[C@H](C)C[C@@H](O)C1 306646592 572731271 /nfs/dbraw/zinc/73/12/71/572731271.db2.gz FJMYMSSFWSOJAG-PSASIEDQSA-N 1 3 184.283 0.204 10 30 ACEEHO C=C(CN)C[N@H+]1C[C@H](C)C[C@@H](O)C1 306646592 572731276 /nfs/dbraw/zinc/73/12/76/572731276.db2.gz FJMYMSSFWSOJAG-PSASIEDQSA-N 1 3 184.283 0.204 10 30 ACEEHO C=C(CN)C[N@@H+]1C[C@@H](O)C(C)(C)C1 306740465 572741724 /nfs/dbraw/zinc/74/17/24/572741724.db2.gz TXQCNBGIHQQBNH-SECBINFHSA-N 1 3 184.283 0.204 10 30 ACEEHO C=C(CN)C[N@H+]1C[C@@H](O)C(C)(C)C1 306740465 572741727 /nfs/dbraw/zinc/74/17/27/572741727.db2.gz TXQCNBGIHQQBNH-SECBINFHSA-N 1 3 184.283 0.204 10 30 ACEEHO C#CCCNCC(C)(C)[NH3+] 306799961 572751157 /nfs/dbraw/zinc/75/11/57/572751157.db2.gz NKFRIZCVUFUYPI-UHFFFAOYSA-N 1 3 140.230 0.337 10 30 ACEEHO C#C[C@H]([NH2+][C@@H](C)[C@H](C)N)C(C)C 308115619 572759113 /nfs/dbraw/zinc/75/91/13/572759113.db2.gz MIVLNHWEGJBEGA-GUBZILKMSA-N 1 3 168.284 0.970 10 30 ACEEHO C#C[C@H]([NH2+][C@H](C)[C@@H](C)N)C(C)C 308115614 572760675 /nfs/dbraw/zinc/76/06/75/572760675.db2.gz MIVLNHWEGJBEGA-BBBLOLIVSA-N 1 3 168.284 0.970 10 30 ACEEHO C#C[C@H]([NH2+][C@H](C)[C@H](C)N)C(C)C 308115610 572760786 /nfs/dbraw/zinc/76/07/86/572760786.db2.gz MIVLNHWEGJBEGA-AEJSXWLSSA-N 1 3 168.284 0.970 10 30 ACEEHO C#C[C@@H](C)NCC1=CC[N@H+](C)CC1 306742916 572766931 /nfs/dbraw/zinc/76/69/31/572766931.db2.gz GNYFONUWNQYWHB-SNVBAGLBSA-N 1 3 178.279 0.860 10 30 ACEEHO C#C[C@@H](C)NCC1=CC[N@@H+](C)CC1 306742916 572766934 /nfs/dbraw/zinc/76/69/34/572766934.db2.gz GNYFONUWNQYWHB-SNVBAGLBSA-N 1 3 178.279 0.860 10 30 ACEEHO C#C[C@H](C)NCC1=CC[N@H+](C)CC1 306742915 572774161 /nfs/dbraw/zinc/77/41/61/572774161.db2.gz GNYFONUWNQYWHB-JTQLQIEISA-N 1 3 178.279 0.860 10 30 ACEEHO C#C[C@H](C)NCC1=CC[N@@H+](C)CC1 306742915 572774164 /nfs/dbraw/zinc/77/41/64/572774164.db2.gz GNYFONUWNQYWHB-JTQLQIEISA-N 1 3 178.279 0.860 10 30 ACEEHO C=C(CN)C[N@@H+]1C[C@H](O)C(C)(C)C1 306740466 572778608 /nfs/dbraw/zinc/77/86/08/572778608.db2.gz TXQCNBGIHQQBNH-VIFPVBQESA-N 1 3 184.283 0.204 10 30 ACEEHO C=C(CN)C[N@H+]1C[C@H](O)C(C)(C)C1 306740466 572778611 /nfs/dbraw/zinc/77/86/11/572778611.db2.gz TXQCNBGIHQQBNH-VIFPVBQESA-N 1 3 184.283 0.204 10 30 ACEEHO C=CC[NH2+]C[C@H](O)CN(C)C(C)C 308128749 572782736 /nfs/dbraw/zinc/78/27/36/572782736.db2.gz GKAZFSVICBFCNZ-JTQLQIEISA-N 1 3 186.299 0.463 10 30 ACEEHO C#C[C@@H]([NH2+]CC(C)(C)N)C(C)C 308128702 572784308 /nfs/dbraw/zinc/78/43/08/572784308.db2.gz WLLJQBZHQSXSOF-SECBINFHSA-N 1 3 168.284 0.971 10 30 ACEEHO C#C[C@H]([NH2+]CC(C)(C)N)C(C)C 308128703 572785054 /nfs/dbraw/zinc/78/50/54/572785054.db2.gz WLLJQBZHQSXSOF-VIFPVBQESA-N 1 3 168.284 0.971 10 30 ACEEHO C#C[C@H](C)[NH2+]C[C@@H]1C[C@H](C)N(C)C1 307718719 572787241 /nfs/dbraw/zinc/78/72/41/572787241.db2.gz PUBJQPQMRIYVBI-DCAQKATOSA-N 1 3 180.295 0.938 10 30 ACEEHO C=C(CN)C[N@@H+]1CCC2(CC2)C1 307720308 572787983 /nfs/dbraw/zinc/78/79/83/572787983.db2.gz OOBNXUJZXPPKEY-UHFFFAOYSA-N 1 3 166.268 0.987 10 30 ACEEHO C=C(CN)C[N@H+]1CCC2(CC2)C1 307720308 572787985 /nfs/dbraw/zinc/78/79/85/572787985.db2.gz OOBNXUJZXPPKEY-UHFFFAOYSA-N 1 3 166.268 0.987 10 30 ACEEHO C=C(C[NH3+])CN1CCC2(CC2)C1 307720308 572787987 /nfs/dbraw/zinc/78/79/87/572787987.db2.gz OOBNXUJZXPPKEY-UHFFFAOYSA-N 1 3 166.268 0.987 10 30 ACEEHO C#C[C@H](C)[NH2+]C[C@H]1C[C@H](C)N(C)C1 307718720 572790056 /nfs/dbraw/zinc/79/00/56/572790056.db2.gz PUBJQPQMRIYVBI-GARJFASQSA-N 1 3 180.295 0.938 10 30 ACEEHO C=C(CN)C[N@H+]1CCC[C@@H](O)[C@H]1C 307727747 572792546 /nfs/dbraw/zinc/79/25/46/572792546.db2.gz FLUMHPVANHUSBC-NXEZZACHSA-N 1 3 184.283 0.347 10 30 ACEEHO C=C(CN)C[N@@H+]1CCC[C@@H](O)[C@H]1C 307727747 572792551 /nfs/dbraw/zinc/79/25/51/572792551.db2.gz FLUMHPVANHUSBC-NXEZZACHSA-N 1 3 184.283 0.347 10 30 ACEEHO C=CCN1CCN(C)[C@H](CC[NH3+])C1 250407924 572793387 /nfs/dbraw/zinc/79/33/87/572793387.db2.gz VKRJYBLFWFFRFR-SNVBAGLBSA-N 1 3 183.299 0.137 10 30 ACEEHO C#C[C@H](C)[NH2+]C[C@@H]1C[C@@H](C)N(C)C1 307718718 572795826 /nfs/dbraw/zinc/79/58/26/572795826.db2.gz PUBJQPQMRIYVBI-AXFHLTTASA-N 1 3 180.295 0.938 10 30 ACEEHO C#CCN(CC=C)CCCC[NH3+] 307937367 572798344 /nfs/dbraw/zinc/79/83/44/572798344.db2.gz AGKRALUFWANYCT-UHFFFAOYSA-N 1 3 166.268 0.847 10 30 ACEEHO C#CC[C@H](C)NCC(C)(C)[NH3+] 307719498 572799025 /nfs/dbraw/zinc/79/90/25/572799025.db2.gz RTISBFBFWVKXAR-QMMMGPOBSA-N 1 3 154.257 0.725 10 30 ACEEHO C=C(C[NH3+])CSCCN(C)C 231581748 572799039 /nfs/dbraw/zinc/79/90/39/572799039.db2.gz PYASQTDRURDKNJ-UHFFFAOYSA-N 1 3 174.313 0.796 10 30 ACEEHO C=C(CN)C[N@H+]1CCC[C@@H](O)[C@@H]1C 307727752 572800142 /nfs/dbraw/zinc/80/01/42/572800142.db2.gz FLUMHPVANHUSBC-VHSXEESVSA-N 1 3 184.283 0.347 10 30 ACEEHO C=C(CN)C[N@@H+]1CCC[C@@H](O)[C@@H]1C 307727752 572800144 /nfs/dbraw/zinc/80/01/44/572800144.db2.gz FLUMHPVANHUSBC-VHSXEESVSA-N 1 3 184.283 0.347 10 30 ACEEHO C=CCN[C@@]1(C[NH3+])CC[C@H]1C 307716777 572800335 /nfs/dbraw/zinc/80/03/35/572800335.db2.gz LKAUBXARCMKRBH-RKDXNWHRSA-N 1 3 154.257 0.889 10 30 ACEEHO C=C(C[NH3+])CN1CCN(CC)CC1 231590260 572801836 /nfs/dbraw/zinc/80/18/36/572801836.db2.gz ATVPUEPNXSETJL-UHFFFAOYSA-N 1 3 183.299 0.139 10 30 ACEEHO C=C1CN(CC[NH3+])C[C@H]2CCCCN12 306837699 572806611 /nfs/dbraw/zinc/80/66/11/572806611.db2.gz WISHDIXZCDOEGL-LLVKDONJSA-N 1 3 195.310 0.629 10 30 ACEEHO C=C(CNC)C[N@H+](CCC)CCO 231604557 572807920 /nfs/dbraw/zinc/80/79/20/572807920.db2.gz QREQUTKXCYWCEN-UHFFFAOYSA-N 1 3 186.299 0.466 10 30 ACEEHO C=C(CNC)C[N@@H+](CCC)CCO 231604557 572807923 /nfs/dbraw/zinc/80/79/23/572807923.db2.gz QREQUTKXCYWCEN-UHFFFAOYSA-N 1 3 186.299 0.466 10 30 ACEEHO C#CCC[NH2+]C[C@H](C)CN(C)C 308133413 572812367 /nfs/dbraw/zinc/81/23/67/572812367.db2.gz YVWFXFLCGBSAFM-JTQLQIEISA-N 1 3 168.284 0.797 10 30 ACEEHO C#CCCNC[C@H](C)C[NH+](C)C 308133413 572812370 /nfs/dbraw/zinc/81/23/70/572812370.db2.gz YVWFXFLCGBSAFM-JTQLQIEISA-N 1 3 168.284 0.797 10 30 ACEEHO C#CCC[NH2+]C[C@@H](C)CN(C)C 308133422 572812379 /nfs/dbraw/zinc/81/23/79/572812379.db2.gz YVWFXFLCGBSAFM-SNVBAGLBSA-N 1 3 168.284 0.797 10 30 ACEEHO C#CCCNC[C@@H](C)C[NH+](C)C 308133422 572812382 /nfs/dbraw/zinc/81/23/82/572812382.db2.gz YVWFXFLCGBSAFM-SNVBAGLBSA-N 1 3 168.284 0.797 10 30 ACEEHO C=CCCN1CCO[C@@H](CC[NH3+])C1 238561402 572818130 /nfs/dbraw/zinc/81/81/30/572818130.db2.gz AUFRUGFGSGJGHU-JTQLQIEISA-N 1 3 184.283 0.612 10 30 ACEEHO C#CCCCN1CCO[C@@H](CC[NH3+])C1 238561417 572819940 /nfs/dbraw/zinc/81/99/40/572819940.db2.gz WHJUSTIZEUTJME-NSHDSACASA-N 1 3 196.294 0.449 10 30 ACEEHO C=CCCN1C[C@@H]2C[C@H](C1)C2[NH3+] 306966645 572827357 /nfs/dbraw/zinc/82/73/57/572827357.db2.gz LMAYGHQQQVWGJW-ULKQDVFKSA-N 1 3 166.268 0.842 10 30 ACEEHO C=C(CNC)C[N@@H+]1CC[C@@H](COC)C1 231618582 572828246 /nfs/dbraw/zinc/82/82/46/572828246.db2.gz ZRDGGPSISCHXND-LLVKDONJSA-N 1 3 198.310 0.730 10 30 ACEEHO C=C(CNC)C[N@H+]1CC[C@@H](COC)C1 231618582 572828250 /nfs/dbraw/zinc/82/82/50/572828250.db2.gz ZRDGGPSISCHXND-LLVKDONJSA-N 1 3 198.310 0.730 10 30 ACEEHO C=C(CNC)C[N@@H+]1CC[C@H](C)[C@@H]1CO 231623388 572829119 /nfs/dbraw/zinc/82/91/19/572829119.db2.gz DWGYGCHQOIPIMN-QWRGUYRKSA-N 1 3 198.310 0.465 10 30 ACEEHO C=C(CNC)C[N@H+]1CC[C@H](C)[C@@H]1CO 231623388 572829124 /nfs/dbraw/zinc/82/91/24/572829124.db2.gz DWGYGCHQOIPIMN-QWRGUYRKSA-N 1 3 198.310 0.465 10 30 ACEEHO C=C1CN(CC[NH3+])[C@H]2CCCN1C2 306908300 572832425 /nfs/dbraw/zinc/83/24/25/572832425.db2.gz FLVMTTAYIQAVKU-JTQLQIEISA-N 1 3 181.283 0.239 10 30 ACEEHO C=CCCN1CCC[C@@](O)(C[NH3+])C1 238582542 572833074 /nfs/dbraw/zinc/83/30/74/572833074.db2.gz PKQNUWQLWBBDHM-SNVBAGLBSA-N 1 3 184.283 0.348 10 30 ACEEHO C=CCCCN1CCC[C@@](O)(C[NH3+])C1 238582592 572834579 /nfs/dbraw/zinc/83/45/79/572834579.db2.gz MBLNGUVMXRGQMZ-LLVKDONJSA-N 1 3 198.310 0.738 10 30 ACEEHO C=C1CN2CCC[C@@H](C2)N1CC[NH3+] 306930180 572843597 /nfs/dbraw/zinc/84/35/97/572843597.db2.gz BSJYKXDQSGACFI-JTQLQIEISA-N 1 3 181.283 0.239 10 30 ACEEHO C=CCO[C@@H](C)CNCCC[NH3+] 307958935 572846233 /nfs/dbraw/zinc/84/62/33/572846233.db2.gz INUVUFGTUHLUON-VIFPVBQESA-N 1 3 172.272 0.516 10 30 ACEEHO C=CCO[C@H](C)CNCCC[NH3+] 307958934 572847790 /nfs/dbraw/zinc/84/77/90/572847790.db2.gz INUVUFGTUHLUON-SECBINFHSA-N 1 3 172.272 0.516 10 30 ACEEHO CCN(C)CC#CC[N@H+](C)CC 307961902 572856022 /nfs/dbraw/zinc/85/60/22/572856022.db2.gz XTWPIYNGUZGTNK-UHFFFAOYSA-N 1 3 168.284 0.893 10 30 ACEEHO CCN(C)CC#CC[N@@H+](C)CC 307961902 572856025 /nfs/dbraw/zinc/85/60/25/572856025.db2.gz XTWPIYNGUZGTNK-UHFFFAOYSA-N 1 3 168.284 0.893 10 30 ACEEHO C=CC/N=C(/NCC=C)SCC[NH3+] 238594647 572858504 /nfs/dbraw/zinc/85/85/04/572858504.db2.gz NZWNXRNNAVRPHK-UHFFFAOYSA-N 1 3 199.323 0.996 10 30 ACEEHO C#C[C@H](CC)N1CCC(O)(C[NH3+])CC1 307003558 572861928 /nfs/dbraw/zinc/86/19/28/572861928.db2.gz DKCFORBHTDFFSI-SNVBAGLBSA-N 1 3 196.294 0.184 10 30 ACEEHO C=C(CN)C[N@H+]1C[C@H](O)CC[C@@H]1C 307076935 572863504 /nfs/dbraw/zinc/86/35/04/572863504.db2.gz DAXNAKXOBDDNEQ-VHSXEESVSA-N 1 3 184.283 0.347 10 30 ACEEHO C=C(CN)C[N@@H+]1C[C@H](O)CC[C@@H]1C 307076935 572863508 /nfs/dbraw/zinc/86/35/08/572863508.db2.gz DAXNAKXOBDDNEQ-VHSXEESVSA-N 1 3 184.283 0.347 10 30 ACEEHO N#CCCCN1CCC(O)(C[NH3+])CC1 238614432 572872997 /nfs/dbraw/zinc/87/29/97/572872997.db2.gz SSITWGJFOILGLP-UHFFFAOYSA-N 1 3 197.282 0.076 10 30 ACEEHO C=C(C[NH3+])CN(CCO)[C@H](C)CC 308157579 572877630 /nfs/dbraw/zinc/87/76/30/572877630.db2.gz UWSFJPMGXKDSEN-SNVBAGLBSA-N 1 3 186.299 0.594 10 30 ACEEHO C=C(CN)C[N@@H+](CCO)[C@H](C)CC 308157579 572877632 /nfs/dbraw/zinc/87/76/32/572877632.db2.gz UWSFJPMGXKDSEN-SNVBAGLBSA-N 1 3 186.299 0.594 10 30 ACEEHO C=C(CN)C[N@H+](CCO)[C@H](C)CC 308157579 572877636 /nfs/dbraw/zinc/87/76/36/572877636.db2.gz UWSFJPMGXKDSEN-SNVBAGLBSA-N 1 3 186.299 0.594 10 30 ACEEHO C=C(C[NH3+])CN(CCO)[C@@H](C)CC 308157578 572878213 /nfs/dbraw/zinc/87/82/13/572878213.db2.gz UWSFJPMGXKDSEN-JTQLQIEISA-N 1 3 186.299 0.594 10 30 ACEEHO C=C(CN)C[N@@H+](CCO)[C@@H](C)CC 308157578 572878216 /nfs/dbraw/zinc/87/82/16/572878216.db2.gz UWSFJPMGXKDSEN-JTQLQIEISA-N 1 3 186.299 0.594 10 30 ACEEHO C=C(CN)C[N@H+](CCO)[C@@H](C)CC 308157578 572878219 /nfs/dbraw/zinc/87/82/19/572878219.db2.gz UWSFJPMGXKDSEN-JTQLQIEISA-N 1 3 186.299 0.594 10 30 ACEEHO C=C(CN)C[N@H+]1C[C@@H](O)CC[C@H]1C 307076936 572879483 /nfs/dbraw/zinc/87/94/83/572879483.db2.gz DAXNAKXOBDDNEQ-ZJUUUORDSA-N 1 3 184.283 0.347 10 30 ACEEHO C=C(CN)C[N@@H+]1C[C@@H](O)CC[C@H]1C 307076936 572879486 /nfs/dbraw/zinc/87/94/86/572879486.db2.gz DAXNAKXOBDDNEQ-ZJUUUORDSA-N 1 3 184.283 0.347 10 30 ACEEHO C#C[C@H](C)[NH2+]C[C@H](C)CN(C)C 307972008 572881737 /nfs/dbraw/zinc/88/17/37/572881737.db2.gz YTYHZZPCKQYSEM-UWVGGRQHSA-N 1 3 168.284 0.795 10 30 ACEEHO C#C[C@@H](C)[NH2+]C[C@H](C)CN(C)C 307972009 572881754 /nfs/dbraw/zinc/88/17/54/572881754.db2.gz YTYHZZPCKQYSEM-VHSXEESVSA-N 1 3 168.284 0.795 10 30 ACEEHO C#C[C@@H](C)[NH2+]C[C@@H](C)CN(C)C 307972007 572881911 /nfs/dbraw/zinc/88/19/11/572881911.db2.gz YTYHZZPCKQYSEM-NXEZZACHSA-N 1 3 168.284 0.795 10 30 ACEEHO C#C[C@H](C)[NH2+]C[C@@H](C)CN(C)C 307972010 572882700 /nfs/dbraw/zinc/88/27/00/572882700.db2.gz YTYHZZPCKQYSEM-ZJUUUORDSA-N 1 3 168.284 0.795 10 30 ACEEHO C=C(C[NH3+])CN1CCC2(CN(C)C2)C1 307085623 572888239 /nfs/dbraw/zinc/88/82/39/572888239.db2.gz JOYUTLCPKOUMCE-UHFFFAOYSA-N 1 3 195.310 0.139 10 30 ACEEHO C=C(CN)C[N@H+]1C[C@H](O)CC[C@H]1C 307076932 572891823 /nfs/dbraw/zinc/89/18/23/572891823.db2.gz DAXNAKXOBDDNEQ-NXEZZACHSA-N 1 3 184.283 0.347 10 30 ACEEHO C=C(CN)C[N@@H+]1C[C@H](O)CC[C@H]1C 307076932 572891826 /nfs/dbraw/zinc/89/18/26/572891826.db2.gz DAXNAKXOBDDNEQ-NXEZZACHSA-N 1 3 184.283 0.347 10 30 ACEEHO C=C(C[NH3+])CN1CCN(C)[C@H](CC)C1 299964236 572893861 /nfs/dbraw/zinc/89/38/61/572893861.db2.gz CPYRAZHTLIGLAQ-LLVKDONJSA-N 1 3 197.326 0.527 10 30 ACEEHO C=C(CNC)C[N@@H+]1CC[C@H](C)[C@H]1CO 299964573 572896042 /nfs/dbraw/zinc/89/60/42/572896042.db2.gz DWGYGCHQOIPIMN-WDEREUQCSA-N 1 3 198.310 0.465 10 30 ACEEHO C=C(CNC)C[N@H+]1CC[C@H](C)[C@H]1CO 299964573 572896044 /nfs/dbraw/zinc/89/60/44/572896044.db2.gz DWGYGCHQOIPIMN-WDEREUQCSA-N 1 3 198.310 0.465 10 30 ACEEHO C=C(CNC)C[N@@H+]1CC[C@@H](C)[C@H]1CO 299964572 572897031 /nfs/dbraw/zinc/89/70/31/572897031.db2.gz DWGYGCHQOIPIMN-GHMZBOCLSA-N 1 3 198.310 0.465 10 30 ACEEHO C=C(CNC)C[N@H+]1CC[C@@H](C)[C@H]1CO 299964572 572897033 /nfs/dbraw/zinc/89/70/33/572897033.db2.gz DWGYGCHQOIPIMN-GHMZBOCLSA-N 1 3 198.310 0.465 10 30 ACEEHO C#CCN(C/C=C\C[NH3+])CC1CC1 308178617 572904354 /nfs/dbraw/zinc/90/43/54/572904354.db2.gz BRFRTDNWFYCTPL-ARJAWSKDSA-N 1 3 178.279 0.847 10 30 ACEEHO C=C(CN)C[N@@H+]1CC[C@@H](C)[C@H](OC)C1 299965652 572907259 /nfs/dbraw/zinc/90/72/59/572907259.db2.gz LMODVUFZMZFHLU-GHMZBOCLSA-N 1 3 198.310 0.858 10 30 ACEEHO C=C(CN)C[N@H+]1CC[C@@H](C)[C@H](OC)C1 299965652 572907260 /nfs/dbraw/zinc/90/72/60/572907260.db2.gz LMODVUFZMZFHLU-GHMZBOCLSA-N 1 3 198.310 0.858 10 30 ACEEHO C=C(CN)C[N@@H+]1CC[C@H](C)[C@H](OC)C1 299965653 572908051 /nfs/dbraw/zinc/90/80/51/572908051.db2.gz LMODVUFZMZFHLU-WDEREUQCSA-N 1 3 198.310 0.858 10 30 ACEEHO CN(C)Cc1cccc(C(N)=[NH+]N)c1 75851390 572907538 /nfs/dbraw/zinc/90/75/38/572907538.db2.gz NJFWNENPGZCMBR-UHFFFAOYSA-N 1 3 192.266 0.327 10 30 ACEEHO C=C(C[NH3+])CN1CC[C@@H]([C@H](C)O)C1 299966111 572907765 /nfs/dbraw/zinc/90/77/65/572907765.db2.gz PUDXWXFVPGPGJF-VHSXEESVSA-N 1 3 184.283 0.204 10 30 ACEEHO C=C(CN)C[N@H+]1CC[C@@H]([C@H](C)O)C1 299966111 572907769 /nfs/dbraw/zinc/90/77/69/572907769.db2.gz PUDXWXFVPGPGJF-VHSXEESVSA-N 1 3 184.283 0.204 10 30 ACEEHO C=C(CN)C[N@@H+]1CC[C@@H]([C@H](C)O)C1 299966111 572907771 /nfs/dbraw/zinc/90/77/71/572907771.db2.gz PUDXWXFVPGPGJF-VHSXEESVSA-N 1 3 184.283 0.204 10 30 ACEEHO C=C(C[NH3+])CN1CC[C@H]([C@H](C)O)C1 299966109 572907864 /nfs/dbraw/zinc/90/78/64/572907864.db2.gz PUDXWXFVPGPGJF-UWVGGRQHSA-N 1 3 184.283 0.204 10 30 ACEEHO C=C(CN)C[N@H+]1CC[C@H]([C@H](C)O)C1 299966109 572907867 /nfs/dbraw/zinc/90/78/67/572907867.db2.gz PUDXWXFVPGPGJF-UWVGGRQHSA-N 1 3 184.283 0.204 10 30 ACEEHO C=C(CN)C[N@@H+]1CC[C@H]([C@H](C)O)C1 299966109 572907869 /nfs/dbraw/zinc/90/78/69/572907869.db2.gz PUDXWXFVPGPGJF-UWVGGRQHSA-N 1 3 184.283 0.204 10 30 ACEEHO C=C(CN)C[N@H+]1CC[C@H](C)[C@H](OC)C1 299965653 572908054 /nfs/dbraw/zinc/90/80/54/572908054.db2.gz LMODVUFZMZFHLU-WDEREUQCSA-N 1 3 198.310 0.858 10 30 ACEEHO C=CCCOCC[NH2+]CC(C)(C)N 308185205 572909142 /nfs/dbraw/zinc/90/91/42/572909142.db2.gz FLXJTUANDQBKNE-UHFFFAOYSA-N 1 3 186.299 0.906 10 30 ACEEHO C=C(C)CN1CCC([C@H](O)C[NH3+])CC1 238087517 572927733 /nfs/dbraw/zinc/92/77/33/572927733.db2.gz RCTHGITWMIYWBI-LLVKDONJSA-N 1 3 198.310 0.594 10 30 ACEEHO C=C(C)CN1CCC([C@@H](O)C[NH3+])CC1 238087493 572927921 /nfs/dbraw/zinc/92/79/21/572927921.db2.gz RCTHGITWMIYWBI-NSHDSACASA-N 1 3 198.310 0.594 10 30 ACEEHO C=CCOCCN[C@H]1CC[C@@H]([NH3+])C1 308203367 572930735 /nfs/dbraw/zinc/93/07/35/572930735.db2.gz WXEFIMGPINXYLV-ZJUUUORDSA-N 1 3 184.283 0.658 10 30 ACEEHO C=CCOCCN[C@H]1CC[C@H]([NH3+])C1 308203365 572931642 /nfs/dbraw/zinc/93/16/42/572931642.db2.gz WXEFIMGPINXYLV-UWVGGRQHSA-N 1 3 184.283 0.658 10 30 ACEEHO C=CCOCCN[C@@H]1CC[C@@H]([NH3+])C1 308203363 572931976 /nfs/dbraw/zinc/93/19/76/572931976.db2.gz WXEFIMGPINXYLV-NXEZZACHSA-N 1 3 184.283 0.658 10 30 ACEEHO C#CCN(CC)CCCOCC[NH3+] 308204281 572932854 /nfs/dbraw/zinc/93/28/54/572932854.db2.gz GSNSBDQSVOMQFT-UHFFFAOYSA-N 1 3 184.283 0.307 10 30 ACEEHO CC#CC[NH2+][C@H](CN)CC(C)(C)OC 234583311 572944018 /nfs/dbraw/zinc/94/40/18/572944018.db2.gz ZJMVMXKACPABDM-JTQLQIEISA-N 1 3 198.310 0.742 10 30 ACEEHO CC(C)=CCO/N=C(\CN)C[NH3+] 238153032 572955955 /nfs/dbraw/zinc/95/59/55/572955955.db2.gz VUFRJMOCEWYCHI-UHFFFAOYSA-N 1 3 171.244 0.243 10 30 ACEEHO CC(C)=CCO/N=C(/CN)C[NH3+] 238153032 572955957 /nfs/dbraw/zinc/95/59/57/572955957.db2.gz VUFRJMOCEWYCHI-UHFFFAOYSA-N 1 3 171.244 0.243 10 30 ACEEHO CCC(C#N)S(=O)(=O)CCC[NH3+] 88067129 572957094 /nfs/dbraw/zinc/95/70/94/572957094.db2.gz PTWWCEHWIQUMPS-SSDOTTSWSA-N 1 3 190.268 0.052 10 30 ACEEHO CCC(C#N)S(=O)(=O)CCC[NH3+] 88067128 572957186 /nfs/dbraw/zinc/95/71/86/572957186.db2.gz PTWWCEHWIQUMPS-ZETCQYMHSA-N 1 3 190.268 0.052 10 30 ACEEHO CC(C#N)[S@@](=O)[C@H](C)CC[NH3+] 88087753 572961905 /nfs/dbraw/zinc/96/19/05/572961905.db2.gz WLEMJVZCUBGYIO-PTZCXBDSSA-N 1 3 174.269 0.384 10 30 ACEEHO CC(C#N)[S@@](=O)[C@@H](C)CC[NH3+] 88087752 572962510 /nfs/dbraw/zinc/96/25/10/572962510.db2.gz WLEMJVZCUBGYIO-OKTBNZSVSA-N 1 3 174.269 0.384 10 30 ACEEHO CC(C#N)[S@](=O)[C@H](C)CC[NH3+] 88087751 572962840 /nfs/dbraw/zinc/96/28/40/572962840.db2.gz WLEMJVZCUBGYIO-BUYFANAVSA-N 1 3 174.269 0.384 10 30 ACEEHO CC(C#N)[S@](=O)[C@@H](C)CC[NH3+] 88087750 572962844 /nfs/dbraw/zinc/96/28/44/572962844.db2.gz WLEMJVZCUBGYIO-HFJPGXAFSA-N 1 3 174.269 0.384 10 30 ACEEHO CC(C#N)S(=O)(=O)[C@H](C)CC[NH3+] 88088258 572963202 /nfs/dbraw/zinc/96/32/02/572963202.db2.gz IDRPSPAOPZHFGK-RQJHMYQMSA-N 1 3 190.268 0.051 10 30 ACEEHO CC(C#N)S(=O)(=O)[C@H](C)CC[NH3+] 88088260 572963214 /nfs/dbraw/zinc/96/32/14/572963214.db2.gz IDRPSPAOPZHFGK-RNFRBKRXSA-N 1 3 190.268 0.051 10 30 ACEEHO CC(C#N)S(=O)(=O)CC[C@@H](C)[NH3+] 88077611 572963280 /nfs/dbraw/zinc/96/32/80/572963280.db2.gz LPHHKWZUGZWPRR-RQJHMYQMSA-N 1 3 190.268 0.051 10 30 ACEEHO C=C(CC)CN1CCC[C@](O)(C[NH3+])C1 238182811 572970086 /nfs/dbraw/zinc/97/00/86/572970086.db2.gz LMJUMXFHTPUUJV-NSHDSACASA-N 1 3 198.310 0.738 10 30 ACEEHO C=C(CC)C[N@@H+]1CCC[C@](O)(CN)C1 238182811 572970089 /nfs/dbraw/zinc/97/00/89/572970089.db2.gz LMJUMXFHTPUUJV-NSHDSACASA-N 1 3 198.310 0.738 10 30 ACEEHO C=C(CC)C[N@H+]1CCC[C@](O)(CN)C1 238182811 572970092 /nfs/dbraw/zinc/97/00/92/572970092.db2.gz LMJUMXFHTPUUJV-NSHDSACASA-N 1 3 198.310 0.738 10 30 ACEEHO C=C(CC)CN1CCC[C@@](O)(C[NH3+])C1 238182774 572970516 /nfs/dbraw/zinc/97/05/16/572970516.db2.gz LMJUMXFHTPUUJV-LLVKDONJSA-N 1 3 198.310 0.738 10 30 ACEEHO C=C(CC)C[N@@H+]1CCC[C@@](O)(CN)C1 238182774 572970518 /nfs/dbraw/zinc/97/05/18/572970518.db2.gz LMJUMXFHTPUUJV-LLVKDONJSA-N 1 3 198.310 0.738 10 30 ACEEHO C=C(CC)C[N@H+]1CCC[C@@](O)(CN)C1 238182774 572970520 /nfs/dbraw/zinc/97/05/20/572970520.db2.gz LMJUMXFHTPUUJV-LLVKDONJSA-N 1 3 198.310 0.738 10 30 ACEEHO C[C@@H](C#N)CNCC1CC[NH2+]CC1 86701080 572971504 /nfs/dbraw/zinc/97/15/04/572971504.db2.gz WPMRWDIXDGQJPH-VIFPVBQESA-N 1 3 181.283 0.735 10 30 ACEEHO C[C@H](C#N)CNCC1CC[NH2+]CC1 86701078 572971533 /nfs/dbraw/zinc/97/15/33/572971533.db2.gz WPMRWDIXDGQJPH-SECBINFHSA-N 1 3 181.283 0.735 10 30 ACEEHO N#CCCNCC1CC[NH2+]CC1 86700369 572971934 /nfs/dbraw/zinc/97/19/34/572971934.db2.gz LNDLYWSEOQPMMW-UHFFFAOYSA-N 1 3 167.256 0.489 10 30 ACEEHO C[N@@H+]1CCC[C@@H](CC#CCN)C1 258208106 572993056 /nfs/dbraw/zinc/99/30/56/572993056.db2.gz NWTJYAUIJDMJGG-SNVBAGLBSA-N 1 3 166.268 0.680 10 30 ACEEHO C[N@H+]1CCC[C@@H](CC#CCN)C1 258208106 572993059 /nfs/dbraw/zinc/99/30/59/572993059.db2.gz NWTJYAUIJDMJGG-SNVBAGLBSA-N 1 3 166.268 0.680 10 30 ACEEHO C[N@@H+]1CCC[C@H](CC#CCN)C1 258208104 572994840 /nfs/dbraw/zinc/99/48/40/572994840.db2.gz NWTJYAUIJDMJGG-JTQLQIEISA-N 1 3 166.268 0.680 10 30 ACEEHO C[N@H+]1CCC[C@H](CC#CCN)C1 258208104 572994848 /nfs/dbraw/zinc/99/48/48/572994848.db2.gz NWTJYAUIJDMJGG-JTQLQIEISA-N 1 3 166.268 0.680 10 30 ACEEHO CN1CCC([C@H]([NH3+])CS)CC1 258205554 572995162 /nfs/dbraw/zinc/99/51/62/572995162.db2.gz PWHJZMZMKLORRE-MRVPVSSYSA-N 1 3 174.313 0.585 10 30 ACEEHO CN(CC=NO)CCCC[NH+](C)C 714616163 572998539 /nfs/dbraw/zinc/99/85/39/572998539.db2.gz KXWSMXJXZVDBTQ-UHFFFAOYSA-N 1 3 187.287 0.720 10 30 ACEEHO CC(=[NH2+])NCc1cccc(CN)n1 196988208 573008415 /nfs/dbraw/zinc/00/84/15/573008415.db2.gz YTOOQNIABPQRJM-UHFFFAOYSA-N 1 3 178.239 0.417 10 30 ACEEHO C=C(CN)[C@H]1CCC[NH2+]1 258225729 573015197 /nfs/dbraw/zinc/01/51/97/573015197.db2.gz PDNSSJCLYIBQPJ-SSDOTTSWSA-N 1 3 126.203 0.253 10 30 ACEEHO C=C(CN)[C@@H]1CCC[NH2+]1 258225730 573015865 /nfs/dbraw/zinc/01/58/65/573015865.db2.gz PDNSSJCLYIBQPJ-ZETCQYMHSA-N 1 3 126.203 0.253 10 30 ACEEHO N#CCCCC[C@H](N)C[NH3+] 104589572 573046761 /nfs/dbraw/zinc/04/67/61/573046761.db2.gz MAIVNKFQWUZZFD-ZETCQYMHSA-N 1 3 141.218 0.356 10 30 ACEEHO N#CCCCC[C@@H](N)C[NH3+] 104589574 573047376 /nfs/dbraw/zinc/04/73/76/573047376.db2.gz MAIVNKFQWUZZFD-SSDOTTSWSA-N 1 3 141.218 0.356 10 30 ACEEHO CC(C#N)S(=O)(=O)CC(C)(C)[NH3+] 88072435 573060415 /nfs/dbraw/zinc/06/04/15/573060415.db2.gz PXSLSXRCCFCJAD-LURJTMIESA-N 1 3 190.268 0.051 10 30 ACEEHO CC(C#N)[S@@](=O)CC(C)(C)[NH3+] 88071745 573060582 /nfs/dbraw/zinc/06/05/82/573060582.db2.gz VDLGBRDXIPDGMP-UPONEAKYSA-N 1 3 174.269 0.384 10 30 ACEEHO CC(C#N)S(=O)(=O)CC(C)(C)[NH3+] 88072437 573061222 /nfs/dbraw/zinc/06/12/22/573061222.db2.gz PXSLSXRCCFCJAD-ZCFIWIBFSA-N 1 3 190.268 0.051 10 30 ACEEHO CC(C#N)[S@](=O)CC(C)(C)[NH3+] 88071751 573061997 /nfs/dbraw/zinc/06/19/97/573061997.db2.gz VDLGBRDXIPDGMP-KBUNVGBDSA-N 1 3 174.269 0.384 10 30 ACEEHO CC(C#N)[S@@](=O)CC(C)(C)[NH3+] 88071747 573062011 /nfs/dbraw/zinc/06/20/11/573062011.db2.gz VDLGBRDXIPDGMP-KSBSHMNSSA-N 1 3 174.269 0.384 10 30 ACEEHO C=C(CNC)C[N@@H+]1CC[C@H](O)C1(C)C 308494322 573066407 /nfs/dbraw/zinc/06/64/07/573066407.db2.gz BGHXBKHXPBVEPY-JTQLQIEISA-N 1 3 198.310 0.607 10 30 ACEEHO C=C(CNC)C[N@H+]1CC[C@H](O)C1(C)C 308494322 573066412 /nfs/dbraw/zinc/06/64/12/573066412.db2.gz BGHXBKHXPBVEPY-JTQLQIEISA-N 1 3 198.310 0.607 10 30 ACEEHO C=C(CNC)C[N@@H+]1CC[C@@H](O)C1(C)C 308494323 573067661 /nfs/dbraw/zinc/06/76/61/573067661.db2.gz BGHXBKHXPBVEPY-SNVBAGLBSA-N 1 3 198.310 0.607 10 30 ACEEHO C=C(CNC)C[N@H+]1CC[C@@H](O)C1(C)C 308494323 573067667 /nfs/dbraw/zinc/06/76/67/573067667.db2.gz BGHXBKHXPBVEPY-SNVBAGLBSA-N 1 3 198.310 0.607 10 30 ACEEHO C=CCC[C@H](CO)N[C@@H](C)C1C[NH2+]C1 686252538 573070303 /nfs/dbraw/zinc/07/03/03/573070303.db2.gz XSUAGPISCDHEFA-GXSJLCMTSA-N 1 3 198.310 0.511 10 30 ACEEHO C=CCC[C@H](CO)[NH2+][C@@H](C)C1CNC1 686252538 573070304 /nfs/dbraw/zinc/07/03/04/573070304.db2.gz XSUAGPISCDHEFA-GXSJLCMTSA-N 1 3 198.310 0.511 10 30 ACEEHO C=CCC[C@H](CO)N[C@H](C)C1C[NH2+]C1 686252544 573070404 /nfs/dbraw/zinc/07/04/04/573070404.db2.gz XSUAGPISCDHEFA-MWLCHTKSSA-N 1 3 198.310 0.511 10 30 ACEEHO C=CCC[C@H](CO)[NH2+][C@H](C)C1CNC1 686252544 573070409 /nfs/dbraw/zinc/07/04/09/573070409.db2.gz XSUAGPISCDHEFA-MWLCHTKSSA-N 1 3 198.310 0.511 10 30 ACEEHO C=CCC[C@@H](CO)N[C@H](C)C1C[NH2+]C1 686252541 573072703 /nfs/dbraw/zinc/07/27/03/573072703.db2.gz XSUAGPISCDHEFA-KOLCDFICSA-N 1 3 198.310 0.511 10 30 ACEEHO C=CCC[C@@H](CO)[NH2+][C@H](C)C1CNC1 686252541 573072708 /nfs/dbraw/zinc/07/27/08/573072708.db2.gz XSUAGPISCDHEFA-KOLCDFICSA-N 1 3 198.310 0.511 10 30 ACEEHO C/N=C/C(C)(C)C[NH2+]C 104629099 573095490 /nfs/dbraw/zinc/09/54/90/573095490.db2.gz WOXVTPGMBZPXJT-VMPITWQZSA-N 1 3 128.219 0.933 10 30 ACEEHO C[NH2+]CC#C[C@@H]1CCN(C)C1 258232459 573105332 /nfs/dbraw/zinc/10/53/32/573105332.db2.gz PMZDTDCCXKJPPY-SECBINFHSA-N 1 3 152.241 0.161 10 30 ACEEHO CNCC#C[C@@H]1CC[N@H+](C)C1 258232459 573105340 /nfs/dbraw/zinc/10/53/40/573105340.db2.gz PMZDTDCCXKJPPY-SECBINFHSA-N 1 3 152.241 0.161 10 30 ACEEHO CNCC#C[C@@H]1CC[N@@H+](C)C1 258232459 573105346 /nfs/dbraw/zinc/10/53/46/573105346.db2.gz PMZDTDCCXKJPPY-SECBINFHSA-N 1 3 152.241 0.161 10 30 ACEEHO C#CC[C@@H](C)N[C@H](C)C[NH3+] 235461311 573114813 /nfs/dbraw/zinc/11/48/13/573114813.db2.gz KAZLPKYSEOMEIP-HTQZYQBOSA-N 1 3 140.230 0.335 10 30 ACEEHO C=CCN(C)C[C@H]1CC[C@@H](C[NH2+]C)O1 131967907 573127618 /nfs/dbraw/zinc/12/76/18/573127618.db2.gz CIJUMHCDCYSQOJ-WDEREUQCSA-N 1 3 198.310 0.871 10 30 ACEEHO C=NCCC[NH3+] 104656450 573132143 /nfs/dbraw/zinc/13/21/43/573132143.db2.gz HIWYYYGVOFQFBF-UHFFFAOYSA-N 1 3 86.138 0.036 10 30 ACEEHO CC(C)[N@@H+]1CC[C@@H]([C@@H](N)CS)C1 257955416 573137113 /nfs/dbraw/zinc/13/71/13/573137113.db2.gz ATJOJENWFUGIAP-BDAKNGLRSA-N 1 3 188.340 0.974 10 30 ACEEHO CC(C)[N@H+]1CC[C@@H]([C@@H](N)CS)C1 257955416 573137118 /nfs/dbraw/zinc/13/71/18/573137118.db2.gz ATJOJENWFUGIAP-BDAKNGLRSA-N 1 3 188.340 0.974 10 30 ACEEHO CC(C)[N@@H+]1CC[C@@H]([C@H](N)CS)C1 257955424 573137397 /nfs/dbraw/zinc/13/73/97/573137397.db2.gz ATJOJENWFUGIAP-RKDXNWHRSA-N 1 3 188.340 0.974 10 30 ACEEHO CC(C)[N@H+]1CC[C@@H]([C@H](N)CS)C1 257955424 573137402 /nfs/dbraw/zinc/13/74/02/573137402.db2.gz ATJOJENWFUGIAP-RKDXNWHRSA-N 1 3 188.340 0.974 10 30 ACEEHO CC(C)[N@@H+]1CC[C@H]([C@H](N)CS)C1 257955419 573138752 /nfs/dbraw/zinc/13/87/52/573138752.db2.gz ATJOJENWFUGIAP-DTWKUNHWSA-N 1 3 188.340 0.974 10 30 ACEEHO CC(C)[N@H+]1CC[C@H]([C@H](N)CS)C1 257955419 573138759 /nfs/dbraw/zinc/13/87/59/573138759.db2.gz ATJOJENWFUGIAP-DTWKUNHWSA-N 1 3 188.340 0.974 10 30 ACEEHO CN(C)[C@@H](CS)[C@@H]1CC[N@H+](C)C1 259346590 573150222 /nfs/dbraw/zinc/15/02/22/573150222.db2.gz FJLJSRJEWNMPPN-BDAKNGLRSA-N 1 3 188.340 0.798 10 30 ACEEHO CN(C)[C@@H](CS)[C@@H]1CC[N@@H+](C)C1 259346590 573150228 /nfs/dbraw/zinc/15/02/28/573150228.db2.gz FJLJSRJEWNMPPN-BDAKNGLRSA-N 1 3 188.340 0.798 10 30 ACEEHO CN(C)[C@H](CS)[C@@H]1CC[N@H+](C)C1 259346595 573150764 /nfs/dbraw/zinc/15/07/64/573150764.db2.gz FJLJSRJEWNMPPN-RKDXNWHRSA-N 1 3 188.340 0.798 10 30 ACEEHO CN(C)[C@H](CS)[C@@H]1CC[N@@H+](C)C1 259346595 573150767 /nfs/dbraw/zinc/15/07/67/573150767.db2.gz FJLJSRJEWNMPPN-RKDXNWHRSA-N 1 3 188.340 0.798 10 30 ACEEHO CN(C)[C@@H](CS)[C@H]1CC[N@H+](C)C1 259346594 573153662 /nfs/dbraw/zinc/15/36/62/573153662.db2.gz FJLJSRJEWNMPPN-IUCAKERBSA-N 1 3 188.340 0.798 10 30 ACEEHO CN(C)[C@@H](CS)[C@H]1CC[N@@H+](C)C1 259346594 573153669 /nfs/dbraw/zinc/15/36/69/573153669.db2.gz FJLJSRJEWNMPPN-IUCAKERBSA-N 1 3 188.340 0.798 10 30 ACEEHO CNCC#CCC[NH+]1CCCC1 258236050 573154500 /nfs/dbraw/zinc/15/45/00/573154500.db2.gz PRKDDIIBPRUBBW-UHFFFAOYSA-N 1 3 166.268 0.695 10 30 ACEEHO C=C(CN)C[N@@H+](C)[C@@H](CC)CO 393505669 573162046 /nfs/dbraw/zinc/16/20/46/573162046.db2.gz MREVRHOPCRFIID-VIFPVBQESA-N 1 3 172.272 0.204 10 30 ACEEHO C=C(CN)C[N@H+](C)[C@@H](CC)CO 393505669 573162052 /nfs/dbraw/zinc/16/20/52/573162052.db2.gz MREVRHOPCRFIID-VIFPVBQESA-N 1 3 172.272 0.204 10 30 ACEEHO C=C(CN)C[N@@H+](C)[C@H](CC)CO 393505668 573162631 /nfs/dbraw/zinc/16/26/31/573162631.db2.gz MREVRHOPCRFIID-SECBINFHSA-N 1 3 172.272 0.204 10 30 ACEEHO C=C(CN)C[N@H+](C)[C@H](CC)CO 393505668 573162636 /nfs/dbraw/zinc/16/26/36/573162636.db2.gz MREVRHOPCRFIID-SECBINFHSA-N 1 3 172.272 0.204 10 30 ACEEHO C=CCN1CC[C@H](C[NH3+])[C@@H]1C 259354325 573174834 /nfs/dbraw/zinc/17/48/34/573174834.db2.gz JVMVXHAVFLQTBX-DTWKUNHWSA-N 1 3 154.257 0.842 10 30 ACEEHO C=CC[N@H+]1CC[C@H](CN)[C@@H]1C 259354325 573174836 /nfs/dbraw/zinc/17/48/36/573174836.db2.gz JVMVXHAVFLQTBX-DTWKUNHWSA-N 1 3 154.257 0.842 10 30 ACEEHO C=CC[N@@H+]1CC[C@H](CN)[C@@H]1C 259354325 573174840 /nfs/dbraw/zinc/17/48/40/573174840.db2.gz JVMVXHAVFLQTBX-DTWKUNHWSA-N 1 3 154.257 0.842 10 30 ACEEHO C=CCN1CC[C@H](C[NH3+])[C@H]1C 259354332 573175674 /nfs/dbraw/zinc/17/56/74/573175674.db2.gz JVMVXHAVFLQTBX-RKDXNWHRSA-N 1 3 154.257 0.842 10 30 ACEEHO C=CC[N@H+]1CC[C@H](CN)[C@H]1C 259354332 573175683 /nfs/dbraw/zinc/17/56/83/573175683.db2.gz JVMVXHAVFLQTBX-RKDXNWHRSA-N 1 3 154.257 0.842 10 30 ACEEHO C=CC[N@@H+]1CC[C@H](CN)[C@H]1C 259354332 573175690 /nfs/dbraw/zinc/17/56/90/573175690.db2.gz JVMVXHAVFLQTBX-RKDXNWHRSA-N 1 3 154.257 0.842 10 30 ACEEHO C=CCN1CC[C@@H](C[NH3+])[C@@H]1C 259354328 573175789 /nfs/dbraw/zinc/17/57/89/573175789.db2.gz JVMVXHAVFLQTBX-IUCAKERBSA-N 1 3 154.257 0.842 10 30 ACEEHO C=CC[N@H+]1CC[C@@H](CN)[C@@H]1C 259354328 573175796 /nfs/dbraw/zinc/17/57/96/573175796.db2.gz JVMVXHAVFLQTBX-IUCAKERBSA-N 1 3 154.257 0.842 10 30 ACEEHO C=CC[N@@H+]1CC[C@@H](CN)[C@@H]1C 259354328 573175799 /nfs/dbraw/zinc/17/57/99/573175799.db2.gz JVMVXHAVFLQTBX-IUCAKERBSA-N 1 3 154.257 0.842 10 30 ACEEHO C=CCN1CC[C@@H](C[NH3+])[C@H]1C 259354322 573176151 /nfs/dbraw/zinc/17/61/51/573176151.db2.gz JVMVXHAVFLQTBX-BDAKNGLRSA-N 1 3 154.257 0.842 10 30 ACEEHO C=CC[N@H+]1CC[C@@H](CN)[C@H]1C 259354322 573176156 /nfs/dbraw/zinc/17/61/56/573176156.db2.gz JVMVXHAVFLQTBX-BDAKNGLRSA-N 1 3 154.257 0.842 10 30 ACEEHO C=CC[N@@H+]1CC[C@@H](CN)[C@H]1C 259354322 573176161 /nfs/dbraw/zinc/17/61/61/573176161.db2.gz JVMVXHAVFLQTBX-BDAKNGLRSA-N 1 3 154.257 0.842 10 30 ACEEHO C[NH2+]CC#CCN1CCCCC1 258238229 573190298 /nfs/dbraw/zinc/19/02/98/573190298.db2.gz PXFROUKIDJSABQ-UHFFFAOYSA-N 1 3 166.268 0.695 10 30 ACEEHO CN[C@@H](CC#N)C1CC[NH+](C)CC1 259362101 573189657 /nfs/dbraw/zinc/18/96/57/573189657.db2.gz LCGKSHOWTUCTCJ-JTQLQIEISA-N 1 3 181.283 0.830 10 30 ACEEHO C=CCNCC1(C[NH3+])CC1 258601202 573232879 /nfs/dbraw/zinc/23/28/79/573232879.db2.gz HMTALUWCOCWFCD-UHFFFAOYSA-N 1 3 140.230 0.501 10 30 ACEEHO C=CC[NH2+]CC1(CN)CC1 258601202 573232883 /nfs/dbraw/zinc/23/28/83/573232883.db2.gz HMTALUWCOCWFCD-UHFFFAOYSA-N 1 3 140.230 0.501 10 30 ACEEHO C=C(CN)[C@H]1CCC[N@H+]1CC 258244264 573234101 /nfs/dbraw/zinc/23/41/01/573234101.db2.gz QFULGMPQPWXKFL-SECBINFHSA-N 1 3 154.257 0.986 10 30 ACEEHO C=C(CN)[C@H]1CCC[N@@H+]1CC 258244264 573234104 /nfs/dbraw/zinc/23/41/04/573234104.db2.gz QFULGMPQPWXKFL-SECBINFHSA-N 1 3 154.257 0.986 10 30 ACEEHO NCC#C[C@@H]1CCCC[NH2+]1 258241927 573237905 /nfs/dbraw/zinc/23/79/05/573237905.db2.gz QCOCNNNCTJWXQW-QMMMGPOBSA-N 1 3 138.214 0.091 10 30 ACEEHO CN[C@@H](S)C1CC[NH+](C)CC1 259604350 573248428 /nfs/dbraw/zinc/24/84/28/573248428.db2.gz YFCGEXUZKLDASY-QMMMGPOBSA-N 1 3 174.313 0.804 10 30 ACEEHO NCC#CC[C@@H]1CCCC[NH2+]1 258246215 573248735 /nfs/dbraw/zinc/24/87/35/573248735.db2.gz QKRRFIJRSWURDT-SECBINFHSA-N 1 3 152.241 0.481 10 30 ACEEHO CN[C@H](S)C1CC[NH+](C)CC1 259604344 573249072 /nfs/dbraw/zinc/24/90/72/573249072.db2.gz YFCGEXUZKLDASY-MRVPVSSYSA-N 1 3 174.313 0.804 10 30 ACEEHO CN(C)/C=[NH+]\CCCN(C)C 256174381 573251161 /nfs/dbraw/zinc/25/11/61/573251161.db2.gz HCQHTPHOWFJCLC-HJWRWDBZSA-N 1 3 157.261 0.528 10 30 ACEEHO C#CC[C@H](CC)[NH2+][C@H](C)C1CNC1 686242556 573253647 /nfs/dbraw/zinc/25/36/47/573253647.db2.gz BTRKQEQPRFJAGY-KOLCDFICSA-N 1 3 180.295 0.986 10 30 ACEEHO C#CC[C@H](CC)N[C@H](C)C1C[NH2+]C1 686242556 573253656 /nfs/dbraw/zinc/25/36/56/573253656.db2.gz BTRKQEQPRFJAGY-KOLCDFICSA-N 1 3 180.295 0.986 10 30 ACEEHO C#CC[C@@H](CC)[NH2+][C@H](C)C1CNC1 686242557 573254722 /nfs/dbraw/zinc/25/47/22/573254722.db2.gz BTRKQEQPRFJAGY-MWLCHTKSSA-N 1 3 180.295 0.986 10 30 ACEEHO C#CC[C@@H](CC)N[C@H](C)C1C[NH2+]C1 686242557 573254730 /nfs/dbraw/zinc/25/47/30/573254730.db2.gz BTRKQEQPRFJAGY-MWLCHTKSSA-N 1 3 180.295 0.986 10 30 ACEEHO C#CC[C@H](CC)[NH2+][C@@H](C)C1CNC1 686242558 573256049 /nfs/dbraw/zinc/25/60/49/573256049.db2.gz BTRKQEQPRFJAGY-ONGXEEELSA-N 1 3 180.295 0.986 10 30 ACEEHO C#CC[C@H](CC)N[C@@H](C)C1C[NH2+]C1 686242558 573256054 /nfs/dbraw/zinc/25/60/54/573256054.db2.gz BTRKQEQPRFJAGY-ONGXEEELSA-N 1 3 180.295 0.986 10 30 ACEEHO C#CC[C@H](C)NC[C@@H](O)C[N@@H+](C)CC 308530917 573262030 /nfs/dbraw/zinc/26/20/30/573262030.db2.gz QNJMELOCXQTACA-WDEREUQCSA-N 1 3 198.310 0.300 10 30 ACEEHO C#CC[C@H](C)NC[C@@H](O)C[N@H+](C)CC 308530917 573262037 /nfs/dbraw/zinc/26/20/37/573262037.db2.gz QNJMELOCXQTACA-WDEREUQCSA-N 1 3 198.310 0.300 10 30 ACEEHO C#CC[C@@H](C)NC[C@H](O)C[N@@H+](C)CC 308530913 573263518 /nfs/dbraw/zinc/26/35/18/573263518.db2.gz QNJMELOCXQTACA-MNOVXSKESA-N 1 3 198.310 0.300 10 30 ACEEHO C#CC[C@@H](C)NC[C@H](O)C[N@H+](C)CC 308530913 573263524 /nfs/dbraw/zinc/26/35/24/573263524.db2.gz QNJMELOCXQTACA-MNOVXSKESA-N 1 3 198.310 0.300 10 30 ACEEHO C[NH+]1CCC([C@H](N)C2(C#N)CC2)CC1 259400653 573264425 /nfs/dbraw/zinc/26/44/25/573264425.db2.gz LUOIXRBEZOTHAR-JTQLQIEISA-N 1 3 193.294 0.959 10 30 ACEEHO CN1CCC([C@H](C[NH3+])CS)CC1 258265996 573264650 /nfs/dbraw/zinc/26/46/50/573264650.db2.gz UHQACOXILBTSRX-SECBINFHSA-N 1 3 188.340 0.833 10 30 ACEEHO CC(C)[N@@H+]1CC[C@H](C#CCN)C1 258267001 573265339 /nfs/dbraw/zinc/26/53/39/573265339.db2.gz RQQLEFZIXQNKJH-JTQLQIEISA-N 1 3 166.268 0.679 10 30 ACEEHO CC(C)[N@H+]1CC[C@H](C#CCN)C1 258267001 573265343 /nfs/dbraw/zinc/26/53/43/573265343.db2.gz RQQLEFZIXQNKJH-JTQLQIEISA-N 1 3 166.268 0.679 10 30 ACEEHO C=C(C)C(=O)[C@H](N)CCCCC[NH3+] 77989000 573265822 /nfs/dbraw/zinc/26/58/22/573265822.db2.gz NENHZMSVZGTITN-SECBINFHSA-N 1 3 184.283 0.978 10 30 ACEEHO C[NH+]1CCC([C@@H](N)C2(C#N)CC2)CC1 259400655 573265838 /nfs/dbraw/zinc/26/58/38/573265838.db2.gz LUOIXRBEZOTHAR-SNVBAGLBSA-N 1 3 193.294 0.959 10 30 ACEEHO CN1CCC([C@@H](C[NH3+])CS)CC1 258265998 573267058 /nfs/dbraw/zinc/26/70/58/573267058.db2.gz UHQACOXILBTSRX-VIFPVBQESA-N 1 3 188.340 0.833 10 30 ACEEHO CC(C)[N@@H+]1CC[C@@H](C#CCN)C1 258267006 573266367 /nfs/dbraw/zinc/26/63/67/573266367.db2.gz RQQLEFZIXQNKJH-SNVBAGLBSA-N 1 3 166.268 0.679 10 30 ACEEHO CC(C)[N@H+]1CC[C@@H](C#CCN)C1 258267006 573266375 /nfs/dbraw/zinc/26/63/75/573266375.db2.gz RQQLEFZIXQNKJH-SNVBAGLBSA-N 1 3 166.268 0.679 10 30 ACEEHO C=C(C)C(=O)[C@@H](N)CCCCC[NH3+] 77989003 573267713 /nfs/dbraw/zinc/26/77/13/573267713.db2.gz NENHZMSVZGTITN-VIFPVBQESA-N 1 3 184.283 0.978 10 30 ACEEHO C=C(CN)[C@@H]1CCCC[N@@H+]1C 258273893 573269589 /nfs/dbraw/zinc/26/95/89/573269589.db2.gz SDSYZBWRUSUDOK-VIFPVBQESA-N 1 3 154.257 0.986 10 30 ACEEHO C=C(C[NH3+])[C@@H]1CCCCN1C 258273893 573269578 /nfs/dbraw/zinc/26/95/78/573269578.db2.gz SDSYZBWRUSUDOK-VIFPVBQESA-N 1 3 154.257 0.986 10 30 ACEEHO C=C(CN)[C@@H]1CCCC[N@H+]1C 258273893 573269584 /nfs/dbraw/zinc/26/95/84/573269584.db2.gz SDSYZBWRUSUDOK-VIFPVBQESA-N 1 3 154.257 0.986 10 30 ACEEHO CNCC#C[C@H]1CC[N@@H+](C(C)C)C1 258280036 573287057 /nfs/dbraw/zinc/28/70/57/573287057.db2.gz SNLLVCQIBHNBBB-NSHDSACASA-N 1 3 180.295 0.940 10 30 ACEEHO CNCC#C[C@H]1CC[N@H+](C(C)C)C1 258280036 573287063 /nfs/dbraw/zinc/28/70/63/573287063.db2.gz SNLLVCQIBHNBBB-NSHDSACASA-N 1 3 180.295 0.940 10 30 ACEEHO C=C(C[NH3+])[C@H]1CCCCN1 258281668 573287886 /nfs/dbraw/zinc/28/78/86/573287886.db2.gz SOFXVBLZJKEGNC-MRVPVSSYSA-N 1 3 140.230 0.643 10 30 ACEEHO C=C(CNC)C[N@@H+]1CC[C@@](C)(OC)C1 308541582 573288561 /nfs/dbraw/zinc/28/85/61/573288561.db2.gz UIJPVWHEQQQQGT-LLVKDONJSA-N 1 3 198.310 0.873 10 30 ACEEHO C=C(CNC)C[N@H+]1CC[C@@](C)(OC)C1 308541582 573288566 /nfs/dbraw/zinc/28/85/66/573288566.db2.gz UIJPVWHEQQQQGT-LLVKDONJSA-N 1 3 198.310 0.873 10 30 ACEEHO CCN1CC[C@H]([C@H]([NH3+])CS)C1 257995432 573292774 /nfs/dbraw/zinc/29/27/74/573292774.db2.gz DLMCYWJXHVFELL-JGVFFNPUSA-N 1 3 174.313 0.585 10 30 ACEEHO CCN1CC[C@@H]([C@@H]([NH3+])CS)C1 257995436 573292849 /nfs/dbraw/zinc/29/28/49/573292849.db2.gz DLMCYWJXHVFELL-SFYZADRCSA-N 1 3 174.313 0.585 10 30 ACEEHO CC[N@@H+]1CCC[C@@H]1CC#CCN 258286109 573301976 /nfs/dbraw/zinc/30/19/76/573301976.db2.gz SWGAYFWDODDIIH-JTQLQIEISA-N 1 3 166.268 0.823 10 30 ACEEHO CC[N@H+]1CCC[C@@H]1CC#CCN 258286109 573301980 /nfs/dbraw/zinc/30/19/80/573301980.db2.gz SWGAYFWDODDIIH-JTQLQIEISA-N 1 3 166.268 0.823 10 30 ACEEHO NCC#CC[C@@H]1CCC[NH2+]C1 258301702 573316476 /nfs/dbraw/zinc/31/64/76/573316476.db2.gz UVCSXVIPEIYTKI-SECBINFHSA-N 1 3 152.241 0.338 10 30 ACEEHO NCC#CC[C@H]1CCC[NH2+]C1 258301703 573319074 /nfs/dbraw/zinc/31/90/74/573319074.db2.gz UVCSXVIPEIYTKI-VIFPVBQESA-N 1 3 152.241 0.338 10 30 ACEEHO NCC#Cc1ccc(C#CC[NH3+])cc1 143510500 573332264 /nfs/dbraw/zinc/33/22/64/573332264.db2.gz XHCKLTJSDGAQOK-UHFFFAOYSA-N 1 3 184.242 0.307 10 30 ACEEHO C=CCCN(C)C[C@H]1COC[C@@H]1[NH2+]C 308554085 573341170 /nfs/dbraw/zinc/34/11/70/573341170.db2.gz RGMWVDAOHXIJKU-QWRGUYRKSA-N 1 3 198.310 0.729 10 30 ACEEHO C=CCCN(C)C[C@@H]1COC[C@@H]1[NH2+]C 308554084 573340731 /nfs/dbraw/zinc/34/07/31/573340731.db2.gz RGMWVDAOHXIJKU-MNOVXSKESA-N 1 3 198.310 0.729 10 30 ACEEHO C=CCCN(C)C[C@@H]1COC[C@H]1[NH2+]C 308554083 573341383 /nfs/dbraw/zinc/34/13/83/573341383.db2.gz RGMWVDAOHXIJKU-GHMZBOCLSA-N 1 3 198.310 0.729 10 30 ACEEHO CC[N@@H+]1CC[C@H](CC#CCN)C1 258294391 573360317 /nfs/dbraw/zinc/36/03/17/573360317.db2.gz UDVOJLRGWWUAPY-JTQLQIEISA-N 1 3 166.268 0.680 10 30 ACEEHO CC[N@H+]1CC[C@H](CC#CCN)C1 258294391 573360323 /nfs/dbraw/zinc/36/03/23/573360323.db2.gz UDVOJLRGWWUAPY-JTQLQIEISA-N 1 3 166.268 0.680 10 30 ACEEHO C[NH2+]CC#C[C@H]1CCCN(C)C1 258026623 573422807 /nfs/dbraw/zinc/42/28/07/573422807.db2.gz BWNBOVLMBCTFCQ-JTQLQIEISA-N 1 3 166.268 0.551 10 30 ACEEHO C[NH2+]CC#C[C@@H]1CCCN(C)C1 258028817 573426125 /nfs/dbraw/zinc/42/61/25/573426125.db2.gz BWNBOVLMBCTFCQ-SNVBAGLBSA-N 1 3 166.268 0.551 10 30 ACEEHO C#CCN1CCC(CC[NH2+]C)CC1 69730483 573434979 /nfs/dbraw/zinc/43/49/79/573434979.db2.gz ODYWGKUUUGMZAU-UHFFFAOYSA-N 1 3 180.295 0.941 10 30 ACEEHO CCO[C@@H]1CCN(CC#CC[NH3+])C1 717425909 573438809 /nfs/dbraw/zinc/43/88/09/573438809.db2.gz CHDOYUVJGNOVEG-SNVBAGLBSA-N 1 3 182.267 0.059 10 30 ACEEHO CO[C@@]1(C)CCN(CC#CC[NH3+])C1 717425944 573439050 /nfs/dbraw/zinc/43/90/50/573439050.db2.gz CYGQQNPRJUQPGC-JTQLQIEISA-N 1 3 182.267 0.059 10 30 ACEEHO C#CC[NH2+]C[C@@H]1CCN(C2CC2)C1 50521928 573443986 /nfs/dbraw/zinc/44/39/86/573443986.db2.gz WTFCIFOCFJCWTQ-JTQLQIEISA-N 1 3 178.279 0.694 10 30 ACEEHO NCC#CC[C@@H]1CCC[NH2+]1 258350284 573448430 /nfs/dbraw/zinc/44/84/30/573448430.db2.gz YKKOIRLUJOGMJN-MRVPVSSYSA-N 1 3 138.214 0.091 10 30 ACEEHO CC[NH+]1CCC(C#CCN)CC1 258350278 573448797 /nfs/dbraw/zinc/44/87/97/573448797.db2.gz YKHMNPBXNUCUNJ-UHFFFAOYSA-N 1 3 166.268 0.680 10 30 ACEEHO C=C(C[NH3+])CCN1CCN(C)CC1 258037751 573449092 /nfs/dbraw/zinc/44/90/92/573449092.db2.gz PWOYWLSSCOGBII-UHFFFAOYSA-N 1 3 183.299 0.139 10 30 ACEEHO NCC#CC[C@H]1CCC[NH2+]1 258350285 573449621 /nfs/dbraw/zinc/44/96/21/573449621.db2.gz YKKOIRLUJOGMJN-QMMMGPOBSA-N 1 3 138.214 0.091 10 30 ACEEHO C#C[C@H](C)[C@H](N)C#C[C@@H]([NH3+])CC=C 238407177 573451749 /nfs/dbraw/zinc/45/17/49/573451749.db2.gz POJXSVKFCBQKOR-GARJFASQSA-N 1 3 176.263 0.490 10 30 ACEEHO CN1CCC[C@@H]1C#CC[NH3+] 258360654 573454410 /nfs/dbraw/zinc/45/44/10/573454410.db2.gz ZGRYUKWATYAEKO-QMMMGPOBSA-N 1 3 138.214 0.043 10 30 ACEEHO C[C@@H]1O[C@H](C)C[C@@H]1C[NH2+]CC#CCN 717428112 573455974 /nfs/dbraw/zinc/45/59/74/573455974.db2.gz ZVNNNXCZMJMSAM-OUAUKWLOSA-N 1 3 196.294 0.352 10 30 ACEEHO CC[C@]1(C)C[C@H]1[NH2+]CC#CCN 717442443 573464399 /nfs/dbraw/zinc/46/43/99/573464399.db2.gz OBQMRSSWIHBDBC-NXEZZACHSA-N 1 3 166.268 0.727 10 30 ACEEHO CO[C@@H]1CCC[C@H]1NCC#CC[NH3+] 717436559 573462119 /nfs/dbraw/zinc/46/21/19/573462119.db2.gz ACEAQAHGPWEWRU-NXEZZACHSA-N 1 3 182.267 0.106 10 30 ACEEHO CO[C@H]1CCC[C@@H]1NCC#CC[NH3+] 717436564 573462715 /nfs/dbraw/zinc/46/27/15/573462715.db2.gz ACEAQAHGPWEWRU-UWVGGRQHSA-N 1 3 182.267 0.106 10 30 ACEEHO CC[N@H+](CC#CCN)C1CCC1 717438235 573463084 /nfs/dbraw/zinc/46/30/84/573463084.db2.gz XGYSOIZORYPDCX-UHFFFAOYSA-N 1 3 166.268 0.823 10 30 ACEEHO CC[N@@H+](CC#CCN)C1CCC1 717438235 573463088 /nfs/dbraw/zinc/46/30/88/573463088.db2.gz XGYSOIZORYPDCX-UHFFFAOYSA-N 1 3 166.268 0.823 10 30 ACEEHO NCC#CC[NH+]1C[C@@H]2CC=CC[C@H]2C1 717442667 573463891 /nfs/dbraw/zinc/46/38/91/573463891.db2.gz QLUWZKSTOJNXDP-RYUDHWBXSA-N 1 3 190.290 0.847 10 30 ACEEHO CC[C@]1(C)C[C@H]1NCC#CC[NH3+] 717442443 573464402 /nfs/dbraw/zinc/46/44/02/573464402.db2.gz OBQMRSSWIHBDBC-NXEZZACHSA-N 1 3 166.268 0.727 10 30 ACEEHO C[N@@H+]1CCC[C@H](C#CCN)C1 258037334 573464771 /nfs/dbraw/zinc/46/47/71/573464771.db2.gz CHVGXMKTVXSTQU-VIFPVBQESA-N 1 3 152.241 0.290 10 30 ACEEHO C[N@H+]1CCC[C@H](C#CCN)C1 258037334 573464775 /nfs/dbraw/zinc/46/47/75/573464775.db2.gz CHVGXMKTVXSTQU-VIFPVBQESA-N 1 3 152.241 0.290 10 30 ACEEHO CC[C@@H](C)[NH2+]CC#CCN 717442573 573464894 /nfs/dbraw/zinc/46/48/94/573464894.db2.gz PNGFTTKXOSYLMP-MRVPVSSYSA-N 1 3 140.230 0.337 10 30 ACEEHO COC[C@@]1(C)CCN(CC#CC[NH3+])C1 717441702 573464833 /nfs/dbraw/zinc/46/48/33/573464833.db2.gz CTFORSRAMLTEDM-NSHDSACASA-N 1 3 196.294 0.307 10 30 ACEEHO NCC#CC[N@@H+]1C[C@H]2CC=CC[C@H]2C1 717442668 573465362 /nfs/dbraw/zinc/46/53/62/573465362.db2.gz QLUWZKSTOJNXDP-TXEJJXNPSA-N 1 3 190.290 0.847 10 30 ACEEHO NCC#CC[N@H+]1C[C@H]2CC=CC[C@H]2C1 717442668 573465368 /nfs/dbraw/zinc/46/53/68/573465368.db2.gz QLUWZKSTOJNXDP-TXEJJXNPSA-N 1 3 190.290 0.847 10 30 ACEEHO NCC#CC[NH+]1C[C@H]2CC=CC[C@@H]2C1 717442670 573465627 /nfs/dbraw/zinc/46/56/27/573465627.db2.gz QLUWZKSTOJNXDP-VXGBXAGGSA-N 1 3 190.290 0.847 10 30 ACEEHO COC[C@]1(C)CCN(CC#CC[NH3+])C1 717441700 573465646 /nfs/dbraw/zinc/46/56/46/573465646.db2.gz CTFORSRAMLTEDM-LLVKDONJSA-N 1 3 196.294 0.307 10 30 ACEEHO NCC#CC[N@@H+]1CC[C@H](C2CC2)C1 717441642 573465683 /nfs/dbraw/zinc/46/56/83/573465683.db2.gz CARVEBVAZLQMAB-NSHDSACASA-N 1 3 178.279 0.680 10 30 ACEEHO NCC#CC[N@H+]1CC[C@H](C2CC2)C1 717441642 573465688 /nfs/dbraw/zinc/46/56/88/573465688.db2.gz CARVEBVAZLQMAB-NSHDSACASA-N 1 3 178.279 0.680 10 30 ACEEHO C[N@@H+]1CCC[C@@H](C#CCN)C1 258037332 573465938 /nfs/dbraw/zinc/46/59/38/573465938.db2.gz CHVGXMKTVXSTQU-SECBINFHSA-N 1 3 152.241 0.290 10 30 ACEEHO C[N@H+]1CCC[C@@H](C#CCN)C1 258037332 573465946 /nfs/dbraw/zinc/46/59/46/573465946.db2.gz CHVGXMKTVXSTQU-SECBINFHSA-N 1 3 152.241 0.290 10 30 ACEEHO CC[C@@]1(C)C[C@H]1[NH2+]CC#CCN 717442446 573466587 /nfs/dbraw/zinc/46/65/87/573466587.db2.gz OBQMRSSWIHBDBC-ZJUUUORDSA-N 1 3 166.268 0.727 10 30 ACEEHO CC[C@@]1(C)C[C@H]1NCC#CC[NH3+] 717442446 573466591 /nfs/dbraw/zinc/46/65/91/573466591.db2.gz OBQMRSSWIHBDBC-ZJUUUORDSA-N 1 3 166.268 0.727 10 30 ACEEHO CC[C@]1(C)C[C@@H]1[NH2+]CC#CCN 717442445 573466713 /nfs/dbraw/zinc/46/67/13/573466713.db2.gz OBQMRSSWIHBDBC-VHSXEESVSA-N 1 3 166.268 0.727 10 30 ACEEHO CC[C@]1(C)C[C@@H]1NCC#CC[NH3+] 717442445 573466715 /nfs/dbraw/zinc/46/67/15/573466715.db2.gz OBQMRSSWIHBDBC-VHSXEESVSA-N 1 3 166.268 0.727 10 30 ACEEHO NCC#CC[N@@H+]1CC[C@@H](C2CC2)C1 717441640 573466767 /nfs/dbraw/zinc/46/67/67/573466767.db2.gz CARVEBVAZLQMAB-LLVKDONJSA-N 1 3 178.279 0.680 10 30 ACEEHO NCC#CC[N@H+]1CC[C@@H](C2CC2)C1 717441640 573466770 /nfs/dbraw/zinc/46/67/70/573466770.db2.gz CARVEBVAZLQMAB-LLVKDONJSA-N 1 3 178.279 0.680 10 30 ACEEHO NCC#CC[NH2+]C1CCC1 717442133 573466859 /nfs/dbraw/zinc/46/68/59/573466859.db2.gz JDQLHADSYSCCDP-UHFFFAOYSA-N 1 3 138.214 0.091 10 30 ACEEHO C=C(CN)C[N@H+]1CCC[C@H]1C[C@@H](C)O 308593002 573471274 /nfs/dbraw/zinc/47/12/74/573471274.db2.gz PZMGDZIENNSRQL-MNOVXSKESA-N 1 3 198.310 0.737 10 30 ACEEHO C=C(CN)C[N@@H+]1CCC[C@H]1C[C@@H](C)O 308593002 573471278 /nfs/dbraw/zinc/47/12/78/573471278.db2.gz PZMGDZIENNSRQL-MNOVXSKESA-N 1 3 198.310 0.737 10 30 ACEEHO C=C(C[NH3+])CN1CCC[C@H]1C[C@@H](C)O 308593002 573471282 /nfs/dbraw/zinc/47/12/82/573471282.db2.gz PZMGDZIENNSRQL-MNOVXSKESA-N 1 3 198.310 0.737 10 30 ACEEHO CC1C(=O)ON=C1C1CC[NH2+]CC1 107285395 573471591 /nfs/dbraw/zinc/47/15/91/573471591.db2.gz WDLPDBHZHAIDJS-ZCFIWIBFSA-N 1 3 182.223 0.535 10 30 ACEEHO C=C(CN)C[N@H+]1CCC[C@@H]1C[C@H](C)O 308593004 573471684 /nfs/dbraw/zinc/47/16/84/573471684.db2.gz PZMGDZIENNSRQL-WDEREUQCSA-N 1 3 198.310 0.737 10 30 ACEEHO C=C(CN)C[N@@H+]1CCC[C@@H]1C[C@H](C)O 308593004 573471688 /nfs/dbraw/zinc/47/16/88/573471688.db2.gz PZMGDZIENNSRQL-WDEREUQCSA-N 1 3 198.310 0.737 10 30 ACEEHO C=C(C[NH3+])CN1CCC[C@@H]1C[C@H](C)O 308593004 573471692 /nfs/dbraw/zinc/47/16/92/573471692.db2.gz PZMGDZIENNSRQL-WDEREUQCSA-N 1 3 198.310 0.737 10 30 ACEEHO CC1C(=O)ON=C1CC1CC[NH2+]CC1 107285569 573476805 /nfs/dbraw/zinc/47/68/05/573476805.db2.gz QKXKCHCOBUKORD-SSDOTTSWSA-N 1 3 196.250 0.925 10 30 ACEEHO C[C@@H](NCC#CC[NH3+])[C@@H]1CCCCO1 717449984 573476806 /nfs/dbraw/zinc/47/68/06/573476806.db2.gz VPBDELZVTOJMOL-MNOVXSKESA-N 1 3 196.294 0.496 10 30 ACEEHO CC1C(=O)ON=C1CC1CC[NH2+]CC1 107285571 573476969 /nfs/dbraw/zinc/47/69/69/573476969.db2.gz QKXKCHCOBUKORD-ZETCQYMHSA-N 1 3 196.250 0.925 10 30 ACEEHO NCC#CC[NH2+]C1CCCCC1 717448922 573477655 /nfs/dbraw/zinc/47/76/55/573477655.db2.gz NRVHDEXMMQOVNH-UHFFFAOYSA-N 1 3 166.268 0.871 10 30 ACEEHO C[C@H](NCC#CC[NH3+])[C@H]1CCCCO1 717449987 573477080 /nfs/dbraw/zinc/47/70/80/573477080.db2.gz VPBDELZVTOJMOL-WDEREUQCSA-N 1 3 196.294 0.496 10 30 ACEEHO CC1C(=O)ON=C1C[C@H](C)[NH3+] 107285673 573478176 /nfs/dbraw/zinc/47/81/76/573478176.db2.gz TWRQGISABCOLBO-CRCLSJGQSA-N 1 3 156.185 0.273 10 30 ACEEHO C[C@H](NCC#CC[NH3+])[C@@H]1CCCCO1 717449986 573478303 /nfs/dbraw/zinc/47/83/03/573478303.db2.gz VPBDELZVTOJMOL-QWRGUYRKSA-N 1 3 196.294 0.496 10 30 ACEEHO CC1C(=O)ON=C1C[C@H](C)[NH3+] 107285675 573479011 /nfs/dbraw/zinc/47/90/11/573479011.db2.gz TWRQGISABCOLBO-WHFBIAKZSA-N 1 3 156.185 0.273 10 30 ACEEHO C[C@@H](NCC#CC[NH3+])[C@H]1CCCCO1 717449983 573480085 /nfs/dbraw/zinc/48/00/85/573480085.db2.gz VPBDELZVTOJMOL-GHMZBOCLSA-N 1 3 196.294 0.496 10 30 ACEEHO CC1C(=O)ON=C1C[C@@H](C)[NH3+] 107285671 573480377 /nfs/dbraw/zinc/48/03/77/573480377.db2.gz TWRQGISABCOLBO-UHNVWZDZSA-N 1 3 156.185 0.273 10 30 ACEEHO CC1C(=O)ON=C1C[C@@H](C)[NH3+] 107285668 573481936 /nfs/dbraw/zinc/48/19/36/573481936.db2.gz TWRQGISABCOLBO-RFZPGFLSSA-N 1 3 156.185 0.273 10 30 ACEEHO [NH3+]CC#CCNC1CC(F)(F)C1 717453826 573487726 /nfs/dbraw/zinc/48/77/26/573487726.db2.gz JQDJFYWXPYQYIP-UHFFFAOYSA-N 1 3 174.194 0.336 10 30 ACEEHO C[C@H]1CC[C@@H]([NH2+]CC#CCN)C1 717456388 573489174 /nfs/dbraw/zinc/48/91/74/573489174.db2.gz BFZUCVHUGVTINC-VHSXEESVSA-N 1 3 166.268 0.727 10 30 ACEEHO C=CC[NH2+]CC[C@H]1CNCCO1 258680507 573489265 /nfs/dbraw/zinc/48/92/65/573489265.db2.gz PHIYILVVFOHZLS-VIFPVBQESA-N 1 3 170.256 0.141 10 30 ACEEHO NCC#CC[NH2+][C@@]12CCC[C@@H]1C2 717454195 573489699 /nfs/dbraw/zinc/48/96/99/573489699.db2.gz OSYISTXREIAVAA-NXEZZACHSA-N 1 3 164.252 0.481 10 30 ACEEHO C=CC[NH2+]CC[C@@H]1CNCCO1 258680506 573490204 /nfs/dbraw/zinc/49/02/04/573490204.db2.gz PHIYILVVFOHZLS-SECBINFHSA-N 1 3 170.256 0.141 10 30 ACEEHO C#C[C@H](C)[C@H]([NH3+])C#C[C@H](N)[C@@H](C)C#C 238406891 573491568 /nfs/dbraw/zinc/49/15/68/573491568.db2.gz BLSZTGONTRIKME-FIQHERPVSA-N 1 3 188.274 0.183 10 30 ACEEHO C#C[C@H](C)[C@H](N)C#C[C@H]([NH3+])[C@@H](C)C#C 238406891 573491571 /nfs/dbraw/zinc/49/15/71/573491571.db2.gz BLSZTGONTRIKME-FIQHERPVSA-N 1 3 188.274 0.183 10 30 ACEEHO NCC#CC[NH2+][C@]12CCC[C@H]1C2 717454198 573492685 /nfs/dbraw/zinc/49/26/85/573492685.db2.gz OSYISTXREIAVAA-UWVGGRQHSA-N 1 3 164.252 0.481 10 30 ACEEHO C[C@@H]1CC[C@@H]([NH2+]CC#CCN)C1 717456385 573493191 /nfs/dbraw/zinc/49/31/91/573493191.db2.gz BFZUCVHUGVTINC-NXEZZACHSA-N 1 3 166.268 0.727 10 30 ACEEHO CC1([NH2+]CC#CCN)CCCC1 717457790 573496880 /nfs/dbraw/zinc/49/68/80/573496880.db2.gz ZDQSFJAFDZNOTA-UHFFFAOYSA-N 1 3 166.268 0.871 10 30 ACEEHO CC1(C[NH2+]CC#CCN)CCOCC1 717457306 573496644 /nfs/dbraw/zinc/49/66/44/573496644.db2.gz QGWGXKRHSIKCMG-UHFFFAOYSA-N 1 3 196.294 0.355 10 30 ACEEHO C[C@@H]1O[C@H](C)C[C@@H]1N(C)CC#CC[NH3+] 717457692 573496915 /nfs/dbraw/zinc/49/69/15/573496915.db2.gz YDKOWUOJICRBJH-VWYCJHECSA-N 1 3 196.294 0.446 10 30 ACEEHO C[C@@H]1C[C@H](N(C)CC#CC[NH3+])[C@@H](C)O1 717457686 573496955 /nfs/dbraw/zinc/49/69/55/573496955.db2.gz YDKOWUOJICRBJH-MXWKQRLJSA-N 1 3 196.294 0.446 10 30 ACEEHO CC(C)[C@H](C)C[NH2+]CC#CCN 717457044 573498152 /nfs/dbraw/zinc/49/81/52/573498152.db2.gz NABBSCJMRNBGIP-SNVBAGLBSA-N 1 3 168.284 0.830 10 30 ACEEHO NCC#CC[NH2+]CCC1CCC1 717457403 573497496 /nfs/dbraw/zinc/49/74/96/573497496.db2.gz SQLFIJCNLWLHQW-UHFFFAOYSA-N 1 3 166.268 0.728 10 30 ACEEHO C[C@@H]1C[C@@H](N(C)CC#CC[NH3+])[C@@H](C)O1 717457682 573497528 /nfs/dbraw/zinc/49/75/28/573497528.db2.gz YDKOWUOJICRBJH-GMTAPVOTSA-N 1 3 196.294 0.446 10 30 ACEEHO CCO[C@@H]1CCCN(CC#CC[NH3+])C1 717457792 573497635 /nfs/dbraw/zinc/49/76/35/573497635.db2.gz ZEFHNRDROVRKBP-LLVKDONJSA-N 1 3 196.294 0.449 10 30 ACEEHO C[N@H+](CC#CCN)CC1CCOCC1 717457799 573498419 /nfs/dbraw/zinc/49/84/19/573498419.db2.gz ZEIVMBZQZVNQMO-UHFFFAOYSA-N 1 3 196.294 0.307 10 30 ACEEHO C[N@@H+](CC#CCN)CC1CCOCC1 717457799 573498426 /nfs/dbraw/zinc/49/84/26/573498426.db2.gz ZEIVMBZQZVNQMO-UHFFFAOYSA-N 1 3 196.294 0.307 10 30 ACEEHO [NH3+]CC#CCN1CC[C@@H]2C[C@@H]2C1 717458427 573498633 /nfs/dbraw/zinc/49/86/33/573498633.db2.gz BPQGMBXWJGCBOH-NXEZZACHSA-N 1 3 164.252 0.290 10 30 ACEEHO NCC#CC[N@@H+]1CC[C@@H]2C[C@@H]2C1 717458427 573498639 /nfs/dbraw/zinc/49/86/39/573498639.db2.gz BPQGMBXWJGCBOH-NXEZZACHSA-N 1 3 164.252 0.290 10 30 ACEEHO NCC#CC[N@H+]1CC[C@@H]2C[C@@H]2C1 717458427 573498645 /nfs/dbraw/zinc/49/86/45/573498645.db2.gz BPQGMBXWJGCBOH-NXEZZACHSA-N 1 3 164.252 0.290 10 30 ACEEHO C=CCN1CCC(C[NH3+])(N(C)C)CC1 259475361 573498674 /nfs/dbraw/zinc/49/86/74/573498674.db2.gz YJLYMEHTIUOEHR-UHFFFAOYSA-N 1 3 197.326 0.527 10 30 ACEEHO CCN(CC#CC[NH3+])C[C@@H]1CCCO1 717456813 573498710 /nfs/dbraw/zinc/49/87/10/573498710.db2.gz KODQPTCOSLBMTB-NSHDSACASA-N 1 3 196.294 0.449 10 30 ACEEHO [NH3+]CC#CCN1CC[C@H]2C[C@H]2C1 717458430 573498773 /nfs/dbraw/zinc/49/87/73/573498773.db2.gz BPQGMBXWJGCBOH-UWVGGRQHSA-N 1 3 164.252 0.290 10 30 ACEEHO NCC#CC[N@@H+]1CC[C@H]2C[C@H]2C1 717458430 573498779 /nfs/dbraw/zinc/49/87/79/573498779.db2.gz BPQGMBXWJGCBOH-UWVGGRQHSA-N 1 3 164.252 0.290 10 30 ACEEHO NCC#CC[N@H+]1CC[C@H]2C[C@H]2C1 717458430 573498784 /nfs/dbraw/zinc/49/87/84/573498784.db2.gz BPQGMBXWJGCBOH-UWVGGRQHSA-N 1 3 164.252 0.290 10 30 ACEEHO C[C@@H](C[NH2+]CC#CCN)C1CC1 717457041 573501503 /nfs/dbraw/zinc/50/15/03/573501503.db2.gz MZWYAXAKYXZGEN-VIFPVBQESA-N 1 3 166.268 0.584 10 30 ACEEHO CO[C@H]1CCCN(CC#CC[NH3+])CC1 717458950 573504427 /nfs/dbraw/zinc/50/44/27/573504427.db2.gz GCABLKPDRMQALU-NSHDSACASA-N 1 3 196.294 0.449 10 30 ACEEHO CO[C@H]1CCC[N@H+](CC#CCN)CC1 717458950 573504443 /nfs/dbraw/zinc/50/44/43/573504443.db2.gz GCABLKPDRMQALU-NSHDSACASA-N 1 3 196.294 0.449 10 30 ACEEHO CO[C@H]1CCC[N@@H+](CC#CCN)CC1 717458950 573504446 /nfs/dbraw/zinc/50/44/46/573504446.db2.gz GCABLKPDRMQALU-NSHDSACASA-N 1 3 196.294 0.449 10 30 ACEEHO NCC#CC[NH2+][C@@]12CCCC[C@@H]1C2 717460803 573510416 /nfs/dbraw/zinc/51/04/16/573510416.db2.gz WKJQWBMAJYJMEP-GHMZBOCLSA-N 1 3 178.279 0.871 10 30 ACEEHO NCC#CC[NH2+]C[C@]12CCC[C@H]1C2 717461092 573510428 /nfs/dbraw/zinc/51/04/28/573510428.db2.gz XTIJWRNBRFRMGV-WDEREUQCSA-N 1 3 178.279 0.728 10 30 ACEEHO C#CCN(CC)C[C@@H]1CC[C@H](C[NH3+])O1 130384124 573512745 /nfs/dbraw/zinc/51/27/45/573512745.db2.gz XIDJAKOTJYMBPX-MNOVXSKESA-N 1 3 196.294 0.448 10 30 ACEEHO NCC#CC[NH2+][C@]12CCCC[C@H]1C2 717460808 573513078 /nfs/dbraw/zinc/51/30/78/573513078.db2.gz WKJQWBMAJYJMEP-QWRGUYRKSA-N 1 3 178.279 0.871 10 30 ACEEHO C=CCN[C@@](CC)(C[NH3+])[C@@H]1CCOC1 388693379 573515807 /nfs/dbraw/zinc/51/58/07/573515807.db2.gz MKYZNGGKODMASF-MNOVXSKESA-N 1 3 198.310 0.906 10 30 ACEEHO C=C[C@@H](C)[NH2+][C@H](C)C1CNC1 686245944 573515285 /nfs/dbraw/zinc/51/52/85/573515285.db2.gz SBSXOPCEAABTLA-HTQZYQBOSA-N 1 3 154.257 0.758 10 30 ACEEHO C=CC[NH2+]CC[C@@H]1CN(C)CCN1 258736165 573516557 /nfs/dbraw/zinc/51/65/57/573516557.db2.gz VQTPUNGEHSDGSI-SNVBAGLBSA-N 1 3 183.299 0.056 10 30 ACEEHO C=C[C@H](C)[NH2+][C@H](C)C1CNC1 686245945 573517053 /nfs/dbraw/zinc/51/70/53/573517053.db2.gz SBSXOPCEAABTLA-JGVFFNPUSA-N 1 3 154.257 0.758 10 30 ACEEHO C=C[C@@H](C)[NH2+][C@@H](C)C1CNC1 686245947 573517079 /nfs/dbraw/zinc/51/70/79/573517079.db2.gz SBSXOPCEAABTLA-SFYZADRCSA-N 1 3 154.257 0.758 10 30 ACEEHO C=C[C@H](C)[NH2+][C@@H](C)C1CNC1 686245948 573517721 /nfs/dbraw/zinc/51/77/21/573517721.db2.gz SBSXOPCEAABTLA-YUMQZZPRSA-N 1 3 154.257 0.758 10 30 ACEEHO C=C(C)CN[C@H](C)C1C[NH2+]C1 686245927 573517831 /nfs/dbraw/zinc/51/78/31/573517831.db2.gz RSKXBLJAHFAVMZ-MRVPVSSYSA-N 1 3 154.257 0.760 10 30 ACEEHO C=C(C)C[NH2+][C@H](C)C1CNC1 686245927 573517839 /nfs/dbraw/zinc/51/78/39/573517839.db2.gz RSKXBLJAHFAVMZ-MRVPVSSYSA-N 1 3 154.257 0.760 10 30 ACEEHO CC1=NOC(=O)C1[C@@H]1CCC[NH2+]1 107331040 573528014 /nfs/dbraw/zinc/52/80/14/573528014.db2.gz PZWNKHKUVIDBHG-NKWVEPMBSA-N 1 3 168.196 0.287 10 30 ACEEHO CC1=NOC(=O)C1[C@H]1CCC[NH2+]1 107331042 573530032 /nfs/dbraw/zinc/53/00/32/573530032.db2.gz PZWNKHKUVIDBHG-RQJHMYQMSA-N 1 3 168.196 0.287 10 30 ACEEHO CC1=NOC(=O)C1[C@@H]1CCC[NH2+]1 107331038 573530105 /nfs/dbraw/zinc/53/01/05/573530105.db2.gz PZWNKHKUVIDBHG-BQBZGAKWSA-N 1 3 168.196 0.287 10 30 ACEEHO CC1=NOC(=O)C1[C@H]1CCC[NH2+]1 107331044 573530178 /nfs/dbraw/zinc/53/01/78/573530178.db2.gz PZWNKHKUVIDBHG-RNFRBKRXSA-N 1 3 168.196 0.287 10 30 ACEEHO C#CC[N@@H+](CC)C[C@@]1(C)COC[C@@H]1N 130410962 573531739 /nfs/dbraw/zinc/53/17/39/573531739.db2.gz DNRNIDUFJCJRNG-QWRGUYRKSA-N 1 3 196.294 0.305 10 30 ACEEHO C#CC[N@H+](CC)C[C@@]1(C)COC[C@@H]1N 130410962 573531743 /nfs/dbraw/zinc/53/17/43/573531743.db2.gz DNRNIDUFJCJRNG-QWRGUYRKSA-N 1 3 196.294 0.305 10 30 ACEEHO CC1=NOC(=O)C1[C@@H]1CCCC[NH2+]1 107344475 573535217 /nfs/dbraw/zinc/53/52/17/573535217.db2.gz ZQDGYZWUVBQPRA-YUMQZZPRSA-N 1 3 182.223 0.677 10 30 ACEEHO C#CC[N@@H+](CC)C[C@]1(C)COC[C@@H]1N 130410766 573533113 /nfs/dbraw/zinc/53/31/13/573533113.db2.gz DNRNIDUFJCJRNG-WDEREUQCSA-N 1 3 196.294 0.305 10 30 ACEEHO C#CC[N@H+](CC)C[C@]1(C)COC[C@@H]1N 130410766 573533118 /nfs/dbraw/zinc/53/31/18/573533118.db2.gz DNRNIDUFJCJRNG-WDEREUQCSA-N 1 3 196.294 0.305 10 30 ACEEHO C=C(CNC)[C@@H]1CCC[N@@H+]1C 258053969 573533203 /nfs/dbraw/zinc/53/32/03/573533203.db2.gz DGQYJQCVOIBUCC-VIFPVBQESA-N 1 3 154.257 0.856 10 30 ACEEHO C=C(CNC)[C@@H]1CCC[N@H+]1C 258053969 573533206 /nfs/dbraw/zinc/53/32/06/573533206.db2.gz DGQYJQCVOIBUCC-VIFPVBQESA-N 1 3 154.257 0.856 10 30 ACEEHO C=CCNC[C@@H](CC)C[NH3+] 258753463 573533390 /nfs/dbraw/zinc/53/33/90/573533390.db2.gz XEKZCZUZAFEQDK-QMMMGPOBSA-N 1 3 142.246 0.747 10 30 ACEEHO C=C(CNC)[C@H]1CCC[N@@H+]1C 258053967 573533898 /nfs/dbraw/zinc/53/38/98/573533898.db2.gz DGQYJQCVOIBUCC-SECBINFHSA-N 1 3 154.257 0.856 10 30 ACEEHO C=C(CNC)[C@H]1CCC[N@H+]1C 258053967 573533903 /nfs/dbraw/zinc/53/39/03/573533903.db2.gz DGQYJQCVOIBUCC-SECBINFHSA-N 1 3 154.257 0.856 10 30 ACEEHO [NH3+]CC#CCNCCC(F)(F)F 717471995 573534443 /nfs/dbraw/zinc/53/44/43/573534443.db2.gz LAFOJDJPZRZWQO-UHFFFAOYSA-N 1 3 180.173 0.491 10 30 ACEEHO C=CC[NH2+]CC(C)(C)CN 258681679 573534525 /nfs/dbraw/zinc/53/45/25/573534525.db2.gz IMCUQAKQELPYBY-UHFFFAOYSA-N 1 3 142.246 0.747 10 30 ACEEHO C=CCNCC(C)(C)C[NH3+] 258681679 573534529 /nfs/dbraw/zinc/53/45/29/573534529.db2.gz IMCUQAKQELPYBY-UHFFFAOYSA-N 1 3 142.246 0.747 10 30 ACEEHO C=CCNC[C@H](CC)C[NH3+] 258753462 573534542 /nfs/dbraw/zinc/53/45/42/573534542.db2.gz XEKZCZUZAFEQDK-MRVPVSSYSA-N 1 3 142.246 0.747 10 30 ACEEHO CC1=NOC(=O)C1[C@@H]1CCCC[NH2+]1 107344478 573534579 /nfs/dbraw/zinc/53/45/79/573534579.db2.gz ZQDGYZWUVBQPRA-JGVFFNPUSA-N 1 3 182.223 0.677 10 30 ACEEHO CC1=NOC(=O)C1[C@H]1CCCC[NH2+]1 107344483 573534823 /nfs/dbraw/zinc/53/48/23/573534823.db2.gz ZQDGYZWUVBQPRA-HTQZYQBOSA-N 1 3 182.223 0.677 10 30 ACEEHO C#CCN(CC)C[C@H]1OCC[C@H]1C[NH3+] 715302140 573538422 /nfs/dbraw/zinc/53/84/22/573538422.db2.gz RHUCKBDVKBFVHL-WDEREUQCSA-N 1 3 196.294 0.305 10 30 ACEEHO [NH3+]CC#CCN1CCCSCC1 717472068 573538782 /nfs/dbraw/zinc/53/87/82/573538782.db2.gz LPOZFLGWDOYFOH-UHFFFAOYSA-N 1 3 184.308 0.387 10 30 ACEEHO CO[C@@H](CNCC#CC[NH3+])C1CCC1 717476150 573540923 /nfs/dbraw/zinc/54/09/23/573540923.db2.gz JPSOYSWQJBEMEZ-NSHDSACASA-N 1 3 196.294 0.353 10 30 ACEEHO C[N@H+](CC#CCN)C[C@H]1C[C@@H]2C[C@@H]2C1 717476452 573542822 /nfs/dbraw/zinc/54/28/22/573542822.db2.gz NAUAPLYXMWYFSU-ZSBIGDGJSA-N 1 3 192.306 0.926 10 30 ACEEHO C[N@@H+](CC#CCN)C[C@H]1C[C@@H]2C[C@@H]2C1 717476452 573542829 /nfs/dbraw/zinc/54/28/29/573542829.db2.gz NAUAPLYXMWYFSU-ZSBIGDGJSA-N 1 3 192.306 0.926 10 30 ACEEHO CCC1([NH2+]CC#CCN)CCOCC1 717477762 573542889 /nfs/dbraw/zinc/54/28/89/573542889.db2.gz ATSDOOXAGQCURH-UHFFFAOYSA-N 1 3 196.294 0.497 10 30 ACEEHO CNCC(CCS)C[NH2+]C 224289728 573552148 /nfs/dbraw/zinc/55/21/48/573552148.db2.gz GLLXWFFNHRPRHC-UHFFFAOYSA-N 1 3 162.302 0.361 10 30 ACEEHO C#CC[N@H+](CC)CC[C@H]1CNCCO1 130376052 573560724 /nfs/dbraw/zinc/56/07/24/573560724.db2.gz WNQIHHIINNFWHV-NSHDSACASA-N 1 3 196.294 0.320 10 30 ACEEHO C#CC[N@@H+](CC)CC[C@H]1CNCCO1 130376052 573560728 /nfs/dbraw/zinc/56/07/28/573560728.db2.gz WNQIHHIINNFWHV-NSHDSACASA-N 1 3 196.294 0.320 10 30 ACEEHO CN(CC#CC[NH3+])C[C@@H]1CCCS1 717486686 573563599 /nfs/dbraw/zinc/56/35/99/573563599.db2.gz YHYDCSITNWBDDL-JTQLQIEISA-N 1 3 198.335 0.776 10 30 ACEEHO CC1CC(C[N@H+](C)CC#CCN)C1 717485280 573564837 /nfs/dbraw/zinc/56/48/37/573564837.db2.gz JFUZSWGFRPJFEH-UHFFFAOYSA-N 1 3 180.295 0.926 10 30 ACEEHO CC1CC(C[N@@H+](C)CC#CCN)C1 717485280 573564840 /nfs/dbraw/zinc/56/48/40/573564840.db2.gz JFUZSWGFRPJFEH-UHFFFAOYSA-N 1 3 180.295 0.926 10 30 ACEEHO CN(CC#CC[NH3+])CC1CSC1 717486704 573566215 /nfs/dbraw/zinc/56/62/15/573566215.db2.gz YMEVPNZSVIJJSK-UHFFFAOYSA-N 1 3 184.308 0.243 10 30 ACEEHO NCC#CC[NH2+][C@@H]1C[C@H]1C1CC1 717485271 573569085 /nfs/dbraw/zinc/56/90/85/573569085.db2.gz JDQWOPBYLWFISP-VHSXEESVSA-N 1 3 164.252 0.337 10 30 ACEEHO NCC#CC[NH2+][C@H]1C[C@@H]1C1CC1 717485273 573569335 /nfs/dbraw/zinc/56/93/35/573569335.db2.gz JDQWOPBYLWFISP-ZJUUUORDSA-N 1 3 164.252 0.337 10 30 ACEEHO N#CCCNC1CCC([NH3+])CC1 86725743 573596156 /nfs/dbraw/zinc/59/61/56/573596156.db2.gz OYGDIRBGHHDBRM-UHFFFAOYSA-N 1 3 167.256 0.760 10 30 ACEEHO CN1CC[C@@H]([C@@H]([NH3+])CCC#N)C1 259127939 573607696 /nfs/dbraw/zinc/60/76/96/573607696.db2.gz ASWXKQLDEUWJCW-BDAKNGLRSA-N 1 3 167.256 0.569 10 30 ACEEHO C[N@@H+]1CC[C@@H]([C@@H](N)CCC#N)C1 259127939 573607701 /nfs/dbraw/zinc/60/77/01/573607701.db2.gz ASWXKQLDEUWJCW-BDAKNGLRSA-N 1 3 167.256 0.569 10 30 ACEEHO C[N@H+]1CC[C@@H]([C@@H](N)CCC#N)C1 259127939 573607711 /nfs/dbraw/zinc/60/77/11/573607711.db2.gz ASWXKQLDEUWJCW-BDAKNGLRSA-N 1 3 167.256 0.569 10 30 ACEEHO CN1CC[C@@H]([C@H]([NH3+])CCC#N)C1 259127944 573607915 /nfs/dbraw/zinc/60/79/15/573607915.db2.gz ASWXKQLDEUWJCW-RKDXNWHRSA-N 1 3 167.256 0.569 10 30 ACEEHO C[N@@H+]1CC[C@@H]([C@H](N)CCC#N)C1 259127944 573607917 /nfs/dbraw/zinc/60/79/17/573607917.db2.gz ASWXKQLDEUWJCW-RKDXNWHRSA-N 1 3 167.256 0.569 10 30 ACEEHO C[N@H+]1CC[C@@H]([C@H](N)CCC#N)C1 259127944 573607923 /nfs/dbraw/zinc/60/79/23/573607923.db2.gz ASWXKQLDEUWJCW-RKDXNWHRSA-N 1 3 167.256 0.569 10 30 ACEEHO C[N@@H+]1CC[C@H]([C@@H](N)CCC#N)C1 259127943 573609605 /nfs/dbraw/zinc/60/96/05/573609605.db2.gz ASWXKQLDEUWJCW-IUCAKERBSA-N 1 3 167.256 0.569 10 30 ACEEHO C[N@H+]1CC[C@H]([C@@H](N)CCC#N)C1 259127943 573609608 /nfs/dbraw/zinc/60/96/08/573609608.db2.gz ASWXKQLDEUWJCW-IUCAKERBSA-N 1 3 167.256 0.569 10 30 ACEEHO CN1CC[C@H]([C@H]([NH3+])CCC#N)C1 259127941 573609468 /nfs/dbraw/zinc/60/94/68/573609468.db2.gz ASWXKQLDEUWJCW-DTWKUNHWSA-N 1 3 167.256 0.569 10 30 ACEEHO C[N@@H+]1CC[C@H]([C@H](N)CCC#N)C1 259127941 573609474 /nfs/dbraw/zinc/60/94/74/573609474.db2.gz ASWXKQLDEUWJCW-DTWKUNHWSA-N 1 3 167.256 0.569 10 30 ACEEHO C[N@H+]1CC[C@H]([C@H](N)CCC#N)C1 259127941 573609478 /nfs/dbraw/zinc/60/94/78/573609478.db2.gz ASWXKQLDEUWJCW-DTWKUNHWSA-N 1 3 167.256 0.569 10 30 ACEEHO CN1CC[C@H]([C@@H]([NH3+])CCC#N)C1 259127943 573609600 /nfs/dbraw/zinc/60/96/00/573609600.db2.gz ASWXKQLDEUWJCW-IUCAKERBSA-N 1 3 167.256 0.569 10 30 ACEEHO C[C@@H]1CCCCN1CC#CC[NH3+] 238450396 573616531 /nfs/dbraw/zinc/61/65/31/573616531.db2.gz MJEHSINFXKDVBM-SNVBAGLBSA-N 1 3 166.268 0.823 10 30 ACEEHO C[C@@H]1CCCC[N@@H+]1CC#CCN 238450396 573616519 /nfs/dbraw/zinc/61/65/19/573616519.db2.gz MJEHSINFXKDVBM-SNVBAGLBSA-N 1 3 166.268 0.823 10 30 ACEEHO C[C@@H]1CCCC[N@H+]1CC#CCN 238450396 573616523 /nfs/dbraw/zinc/61/65/23/573616523.db2.gz MJEHSINFXKDVBM-SNVBAGLBSA-N 1 3 166.268 0.823 10 30 ACEEHO CN(C)C1CC[NH+](CC[C@@H]2CO2)CC1 308660579 573628068 /nfs/dbraw/zinc/62/80/68/573628068.db2.gz POJZWDOQNLOLLU-LLVKDONJSA-N 1 3 198.310 0.801 10 30 ACEEHO C=C(CCN1CCN(C)CC1)C[NH2+]C 258074769 573633970 /nfs/dbraw/zinc/63/39/70/573633970.db2.gz UZQXDSHAANVLFQ-UHFFFAOYSA-N 1 3 197.326 0.400 10 30 ACEEHO C#CCOCCN[C@H](C)CC[NH+](C)C 308654364 573645156 /nfs/dbraw/zinc/64/51/56/573645156.db2.gz NAAQSZQJTRRUCZ-LLVKDONJSA-N 1 3 198.310 0.566 10 30 ACEEHO C#CCOCCN[C@@H](C)CC[NH+](C)C 308654365 573645667 /nfs/dbraw/zinc/64/56/67/573645667.db2.gz NAAQSZQJTRRUCZ-NSHDSACASA-N 1 3 198.310 0.566 10 30 ACEEHO C[NH+](C)CCCNCCS 107785933 573646084 /nfs/dbraw/zinc/64/60/84/573646084.db2.gz RUPGFMVBNKDTER-UHFFFAOYSA-N 1 3 162.302 0.458 10 30 ACEEHO CC#CCCN[C@H](C)C1C[NH2+]C1 686247993 573646761 /nfs/dbraw/zinc/64/67/61/573646761.db2.gz OCUOLEHTEYBRAU-SECBINFHSA-N 1 3 166.268 0.597 10 30 ACEEHO CC#CCC[NH2+][C@H](C)C1CNC1 686247993 573646765 /nfs/dbraw/zinc/64/67/65/573646765.db2.gz OCUOLEHTEYBRAU-SECBINFHSA-N 1 3 166.268 0.597 10 30 ACEEHO CC#CCCN[C@@H](C)C1C[NH2+]C1 686247997 573650104 /nfs/dbraw/zinc/65/01/04/573650104.db2.gz OCUOLEHTEYBRAU-VIFPVBQESA-N 1 3 166.268 0.597 10 30 ACEEHO CC#CCC[NH2+][C@@H](C)C1CNC1 686247997 573650107 /nfs/dbraw/zinc/65/01/07/573650107.db2.gz OCUOLEHTEYBRAU-VIFPVBQESA-N 1 3 166.268 0.597 10 30 ACEEHO C[N@@H+]1CC[C@@H](C(C)(C)CNCC=O)C1 258848005 573657994 /nfs/dbraw/zinc/65/79/94/573657994.db2.gz IRJGKHMMBREIRB-SNVBAGLBSA-N 1 3 198.310 0.753 10 30 ACEEHO C[N@H+]1CC[C@@H](C(C)(C)CNCC=O)C1 258848005 573658006 /nfs/dbraw/zinc/65/80/06/573658006.db2.gz IRJGKHMMBREIRB-SNVBAGLBSA-N 1 3 198.310 0.753 10 30 ACEEHO C#CCN(C)CCCC[NH2+]CC 130841633 573680030 /nfs/dbraw/zinc/68/00/30/573680030.db2.gz NMTIAXFTBRYVKR-UHFFFAOYSA-N 1 3 168.284 0.941 10 30 ACEEHO C#CCSCCN[C@H](C)C1C[NH2+]C1 686249522 573683590 /nfs/dbraw/zinc/68/35/90/573683590.db2.gz JUKWRCMRHIKAOE-SECBINFHSA-N 1 3 198.335 0.550 10 30 ACEEHO C#CCSCC[NH2+][C@H](C)C1CNC1 686249522 573683596 /nfs/dbraw/zinc/68/35/96/573683596.db2.gz JUKWRCMRHIKAOE-SECBINFHSA-N 1 3 198.335 0.550 10 30 ACEEHO C=CCN(C)C[C@@H]1[C@@H](C[NH3+])C1(F)F 715172240 573699351 /nfs/dbraw/zinc/69/93/51/573699351.db2.gz AILJRPIRHYMEEM-HTQZYQBOSA-N 1 3 190.237 0.944 10 30 ACEEHO C=CCN(C)C[C@H]1[C@@H](C[NH3+])C1(F)F 715172243 573700718 /nfs/dbraw/zinc/70/07/18/573700718.db2.gz AILJRPIRHYMEEM-SFYZADRCSA-N 1 3 190.237 0.944 10 30 ACEEHO CC[N@@H+]1CCCC[C@H]1C#CCN 258094990 573712830 /nfs/dbraw/zinc/71/28/30/573712830.db2.gz GSJDUKRDKCKKLU-JTQLQIEISA-N 1 3 166.268 0.823 10 30 ACEEHO CC[N@H+]1CCCC[C@H]1C#CCN 258094990 573712833 /nfs/dbraw/zinc/71/28/33/573712833.db2.gz GSJDUKRDKCKKLU-JTQLQIEISA-N 1 3 166.268 0.823 10 30 ACEEHO C#CCN(C)CCCCC[NH2+]C 130878101 573722183 /nfs/dbraw/zinc/72/21/83/573722183.db2.gz UEGMORUSSFNEKK-UHFFFAOYSA-N 1 3 168.284 0.941 10 30 ACEEHO CC[N@@H+]1CC[C@H](C#CCNC)C1 258104738 573722197 /nfs/dbraw/zinc/72/21/97/573722197.db2.gz HGXSIXBXJPCIFZ-JTQLQIEISA-N 1 3 166.268 0.551 10 30 ACEEHO CC[N@H+]1CC[C@H](C#CCNC)C1 258104738 573722202 /nfs/dbraw/zinc/72/22/02/573722202.db2.gz HGXSIXBXJPCIFZ-JTQLQIEISA-N 1 3 166.268 0.551 10 30 ACEEHO C[NH2+]CC#C[C@@H]1CCCN1C 258109287 573728517 /nfs/dbraw/zinc/72/85/17/573728517.db2.gz HQRDAVPPHBIYFO-SECBINFHSA-N 1 3 152.241 0.303 10 30 ACEEHO C[NH2+]CC#C[C@H]1CCCN1C 258109288 573728654 /nfs/dbraw/zinc/72/86/54/573728654.db2.gz HQRDAVPPHBIYFO-VIFPVBQESA-N 1 3 152.241 0.303 10 30 ACEEHO C=CCCN1CCNCC[NH2+]CC1 238057710 573729188 /nfs/dbraw/zinc/72/91/88/573729188.db2.gz XIELSHNDEQHVMG-UHFFFAOYSA-N 1 3 183.299 0.057 10 30 ACEEHO C#CCN(CC)[C@@H](C)[C@@H](C)C[NH3+] 130920440 573732723 /nfs/dbraw/zinc/73/27/23/573732723.db2.gz NIBFUJGRUJRVOD-UWVGGRQHSA-N 1 3 168.284 0.925 10 30 ACEEHO C[C@@H]1C[C@H](C[NH3+])CN1CCCC#N 126954616 573732954 /nfs/dbraw/zinc/73/29/54/573732954.db2.gz LQUJQXNUDQOMQE-NXEZZACHSA-N 1 3 181.283 0.959 10 30 ACEEHO C[C@H]1C[C@@H](C[NH3+])CN1CCCC#N 126955296 573733326 /nfs/dbraw/zinc/73/33/26/573733326.db2.gz LQUJQXNUDQOMQE-UWVGGRQHSA-N 1 3 181.283 0.959 10 30 ACEEHO C#CCN(CC)[C@H](C)[C@@H](C)C[NH3+] 130920620 573734497 /nfs/dbraw/zinc/73/44/97/573734497.db2.gz NIBFUJGRUJRVOD-VHSXEESVSA-N 1 3 168.284 0.925 10 30 ACEEHO C#CCN(CC=C)C[C@H](C)C1C[NH2+]C1 308705314 573752056 /nfs/dbraw/zinc/75/20/56/573752056.db2.gz WPHYTYHCGRZJMF-NSHDSACASA-N 1 3 192.306 0.963 10 30 ACEEHO C=CCN[C@]1(C[NH3+])C[C@H](C)N(C)C1 127051520 573752984 /nfs/dbraw/zinc/75/29/84/573752984.db2.gz UWMHTFHTZVGITB-UWVGGRQHSA-N 1 3 183.299 0.184 10 30 ACEEHO C=CC[NH2+][C@]1(CN)C[C@H](C)N(C)C1 127051520 573752990 /nfs/dbraw/zinc/75/29/90/573752990.db2.gz UWMHTFHTZVGITB-UWVGGRQHSA-N 1 3 183.299 0.184 10 30 ACEEHO C[N@@H+]1CCC[C@@H]1CC#CCN 258123079 573761242 /nfs/dbraw/zinc/76/12/42/573761242.db2.gz IMIWHLVJMZLFBO-VIFPVBQESA-N 1 3 152.241 0.433 10 30 ACEEHO C[N@H+]1CCC[C@@H]1CC#CCN 258123079 573761246 /nfs/dbraw/zinc/76/12/46/573761246.db2.gz IMIWHLVJMZLFBO-VIFPVBQESA-N 1 3 152.241 0.433 10 30 ACEEHO C=C(C)C[N@@H+]1CCC[C@@](O)(CN)C1 238087585 573762088 /nfs/dbraw/zinc/76/20/88/573762088.db2.gz INOVYAONZSZUGP-SNVBAGLBSA-N 1 3 184.283 0.348 10 30 ACEEHO C=C(C)C[N@H+]1CCC[C@@](O)(CN)C1 238087585 573762093 /nfs/dbraw/zinc/76/20/93/573762093.db2.gz INOVYAONZSZUGP-SNVBAGLBSA-N 1 3 184.283 0.348 10 30 ACEEHO C[N@@H+]1CCC[C@H]1CC#CCN 258123076 573763020 /nfs/dbraw/zinc/76/30/20/573763020.db2.gz IMIWHLVJMZLFBO-SECBINFHSA-N 1 3 152.241 0.433 10 30 ACEEHO C[N@H+]1CCC[C@H]1CC#CCN 258123076 573763027 /nfs/dbraw/zinc/76/30/27/573763027.db2.gz IMIWHLVJMZLFBO-SECBINFHSA-N 1 3 152.241 0.433 10 30 ACEEHO C=C(C)C[N@@H+]1CCC[C@](O)(CN)C1 238087628 573765027 /nfs/dbraw/zinc/76/50/27/573765027.db2.gz INOVYAONZSZUGP-JTQLQIEISA-N 1 3 184.283 0.348 10 30 ACEEHO C=C(C)C[N@H+]1CCC[C@](O)(CN)C1 238087628 573765033 /nfs/dbraw/zinc/76/50/33/573765033.db2.gz INOVYAONZSZUGP-JTQLQIEISA-N 1 3 184.283 0.348 10 30 ACEEHO C[N@@H+]1CC[C@H](CCNCCC#N)C1 258926210 573766940 /nfs/dbraw/zinc/76/69/40/573766940.db2.gz OLGKCKGGJDBUTQ-JTQLQIEISA-N 1 3 181.283 0.831 10 30 ACEEHO C[N@H+]1CC[C@H](CCNCCC#N)C1 258926210 573766944 /nfs/dbraw/zinc/76/69/44/573766944.db2.gz OLGKCKGGJDBUTQ-JTQLQIEISA-N 1 3 181.283 0.831 10 30 ACEEHO C#CCCN[C@H](C)C1C[NH2+]C1 686244402 573788892 /nfs/dbraw/zinc/78/88/92/573788892.db2.gz GENHLXJYKVMFHQ-MRVPVSSYSA-N 1 3 152.241 0.207 10 30 ACEEHO C#CCC[NH2+][C@H](C)C1CNC1 686244402 573788898 /nfs/dbraw/zinc/78/88/98/573788898.db2.gz GENHLXJYKVMFHQ-MRVPVSSYSA-N 1 3 152.241 0.207 10 30 ACEEHO C#CCN[C@@H]1CCC[C@@H]1C[NH3+] 84217234 573798788 /nfs/dbraw/zinc/79/87/88/573798788.db2.gz YTUJSHWETZEDGG-RKDXNWHRSA-N 1 3 152.241 0.337 10 30 ACEEHO C#CCN(C)CCC[C@@H](C)C[NH3+] 131314471 573813017 /nfs/dbraw/zinc/81/30/17/573813017.db2.gz VAKFCEJZSRSLRE-SNVBAGLBSA-N 1 3 168.284 0.926 10 30 ACEEHO CN1CC(CC[NH3+])(CCC#N)C1 259622310 573813264 /nfs/dbraw/zinc/81/32/64/573813264.db2.gz HWWJNPMMCCOSCF-UHFFFAOYSA-N 1 3 167.256 0.571 10 30 ACEEHO C=C(CN)C[N@@H+]1CCC[C@H]1CCO 393591857 573813523 /nfs/dbraw/zinc/81/35/23/573813523.db2.gz UPDCXOZIAAHZHF-JTQLQIEISA-N 1 3 184.283 0.348 10 30 ACEEHO C=C(CN)C[N@H+]1CCC[C@H]1CCO 393591857 573813529 /nfs/dbraw/zinc/81/35/29/573813529.db2.gz UPDCXOZIAAHZHF-JTQLQIEISA-N 1 3 184.283 0.348 10 30 ACEEHO C=C(C[NH3+])CN1CCC[C@H]1CCO 393591857 573813533 /nfs/dbraw/zinc/81/35/33/573813533.db2.gz UPDCXOZIAAHZHF-JTQLQIEISA-N 1 3 184.283 0.348 10 30 ACEEHO C=C(CN)C[N@H+]1CCC[C@@H]1CCO 393591858 573816478 /nfs/dbraw/zinc/81/64/78/573816478.db2.gz UPDCXOZIAAHZHF-SNVBAGLBSA-N 1 3 184.283 0.348 10 30 ACEEHO C=C(CN)C[N@@H+]1CCC[C@@H]1CCO 393591858 573816465 /nfs/dbraw/zinc/81/64/65/573816465.db2.gz UPDCXOZIAAHZHF-SNVBAGLBSA-N 1 3 184.283 0.348 10 30 ACEEHO C=C(C[NH3+])CN1CCC[C@@H]1CCO 393591858 573816483 /nfs/dbraw/zinc/81/64/83/573816483.db2.gz UPDCXOZIAAHZHF-SNVBAGLBSA-N 1 3 184.283 0.348 10 30 ACEEHO O=CC#CC1CCC[NH2+]C1 258151540 573829231 /nfs/dbraw/zinc/82/92/31/573829231.db2.gz KIZIOSMWFHAHIG-QMMMGPOBSA-N 1 3 137.182 0.188 10 30 ACEEHO O=CC#CC1CCC[NH2+]C1 258151537 573832980 /nfs/dbraw/zinc/83/29/80/573832980.db2.gz KIZIOSMWFHAHIG-MRVPVSSYSA-N 1 3 137.182 0.188 10 30 ACEEHO C=CC[N@@H+](C)C[C@@H]1COC[C@H]1NC 131429233 573834305 /nfs/dbraw/zinc/83/43/05/573834305.db2.gz BENABCVWVKIJJI-NXEZZACHSA-N 1 3 184.283 0.339 10 30 ACEEHO C=CC[N@H+](C)C[C@@H]1COC[C@H]1NC 131429233 573834311 /nfs/dbraw/zinc/83/43/11/573834311.db2.gz BENABCVWVKIJJI-NXEZZACHSA-N 1 3 184.283 0.339 10 30 ACEEHO C[N@@H+]1CCC[C@H](CCNCC=O)C1 258968086 573841121 /nfs/dbraw/zinc/84/11/21/573841121.db2.gz WQHLAAVKOAMYPI-SNVBAGLBSA-N 1 3 184.283 0.507 10 30 ACEEHO C[N@H+]1CCC[C@H](CCNCC=O)C1 258968086 573841127 /nfs/dbraw/zinc/84/11/27/573841127.db2.gz WQHLAAVKOAMYPI-SNVBAGLBSA-N 1 3 184.283 0.507 10 30 ACEEHO C[N@@H+]1CCC[C@@H](CCNCC=O)C1 258968085 573842979 /nfs/dbraw/zinc/84/29/79/573842979.db2.gz WQHLAAVKOAMYPI-JTQLQIEISA-N 1 3 184.283 0.507 10 30 ACEEHO C[N@H+]1CCC[C@@H](CCNCC=O)C1 258968085 573842984 /nfs/dbraw/zinc/84/29/84/573842984.db2.gz WQHLAAVKOAMYPI-JTQLQIEISA-N 1 3 184.283 0.507 10 30 ACEEHO CN1CC[C@H]([C@@H]([NH3+])CS)C1 258160491 573845660 /nfs/dbraw/zinc/84/56/60/573845660.db2.gz NMXZWVXWGNDHEY-BQBZGAKWSA-N 1 3 160.286 0.195 10 30 ACEEHO CN1CC[C@@H]([C@@H]([NH3+])CS)C1 258160501 573845247 /nfs/dbraw/zinc/84/52/47/573845247.db2.gz NMXZWVXWGNDHEY-RQJHMYQMSA-N 1 3 160.286 0.195 10 30 ACEEHO CN1CC[C@H]([C@H]([NH3+])CS)C1 258160495 573848583 /nfs/dbraw/zinc/84/85/83/573848583.db2.gz NMXZWVXWGNDHEY-NKWVEPMBSA-N 1 3 160.286 0.195 10 30 ACEEHO CCN1CCC[C@H](C#CC[NH2+]C)C1 258156521 573856986 /nfs/dbraw/zinc/85/69/86/573856986.db2.gz KSPSFOADRSOOFR-NSHDSACASA-N 1 3 180.295 0.941 10 30 ACEEHO CC[N@@H+]1CCC[C@H](C#CCNC)C1 258156521 573856976 /nfs/dbraw/zinc/85/69/76/573856976.db2.gz KSPSFOADRSOOFR-NSHDSACASA-N 1 3 180.295 0.941 10 30 ACEEHO CC[N@H+]1CCC[C@H](C#CCNC)C1 258156521 573856982 /nfs/dbraw/zinc/85/69/82/573856982.db2.gz KSPSFOADRSOOFR-NSHDSACASA-N 1 3 180.295 0.941 10 30 ACEEHO CC[N@@H+]1CCC[C@@H](C#CCNC)C1 258156518 573860404 /nfs/dbraw/zinc/86/04/04/573860404.db2.gz KSPSFOADRSOOFR-LLVKDONJSA-N 1 3 180.295 0.941 10 30 ACEEHO CC[N@H+]1CCC[C@@H](C#CCNC)C1 258156518 573860409 /nfs/dbraw/zinc/86/04/09/573860409.db2.gz KSPSFOADRSOOFR-LLVKDONJSA-N 1 3 180.295 0.941 10 30 ACEEHO CCN1CCC[C@@H](C#CC[NH2+]C)C1 258156518 573860412 /nfs/dbraw/zinc/86/04/12/573860412.db2.gz KSPSFOADRSOOFR-LLVKDONJSA-N 1 3 180.295 0.941 10 30 ACEEHO C=CC[N@H+](CC)CC[C@H]1CNCCO1 131506229 573863188 /nfs/dbraw/zinc/86/31/88/573863188.db2.gz IFHGRDUXOJBCLM-NSHDSACASA-N 1 3 198.310 0.873 10 30 ACEEHO C=CC[N@@H+](CC)CC[C@H]1CNCCO1 131506229 573863191 /nfs/dbraw/zinc/86/31/91/573863191.db2.gz IFHGRDUXOJBCLM-NSHDSACASA-N 1 3 198.310 0.873 10 30 ACEEHO C=CC[N@@H+](C)C[C@@H]1COC[C@@H]1NC 131429390 573870511 /nfs/dbraw/zinc/87/05/11/573870511.db2.gz BENABCVWVKIJJI-ZJUUUORDSA-N 1 3 184.283 0.339 10 30 ACEEHO C=CC[N@H+](C)C[C@@H]1COC[C@@H]1NC 131429390 573870516 /nfs/dbraw/zinc/87/05/16/573870516.db2.gz BENABCVWVKIJJI-ZJUUUORDSA-N 1 3 184.283 0.339 10 30 ACEEHO C=CC[N@@H+](C)CC[C@H]1CNCCO1 131443069 573872093 /nfs/dbraw/zinc/87/20/93/573872093.db2.gz OSUCPOFYBIUQCU-JTQLQIEISA-N 1 3 184.283 0.483 10 30 ACEEHO C=CCN(C)C[C@H]1CC[C@H](C[NH3+])O1 131451307 573872056 /nfs/dbraw/zinc/87/20/56/573872056.db2.gz HDKQIUKGUXESBJ-NXEZZACHSA-N 1 3 184.283 0.611 10 30 ACEEHO C=CC[N@@H+](C)C[C@@H]1COC[C@@H]1N 131451537 573871871 /nfs/dbraw/zinc/87/18/71/573871871.db2.gz RCXWCDXQEHPXHR-BDAKNGLRSA-N 1 3 170.256 0.078 10 30 ACEEHO C=CC[N@H+](C)C[C@@H]1COC[C@@H]1N 131451537 573871877 /nfs/dbraw/zinc/87/18/77/573871877.db2.gz RCXWCDXQEHPXHR-BDAKNGLRSA-N 1 3 170.256 0.078 10 30 ACEEHO C=CC[N@H+](C)CC[C@H]1CNCCO1 131443069 573872085 /nfs/dbraw/zinc/87/20/85/573872085.db2.gz OSUCPOFYBIUQCU-JTQLQIEISA-N 1 3 184.283 0.483 10 30 ACEEHO C=CCN(CC)CCN1CC[NH2+]CC1 131521181 573873655 /nfs/dbraw/zinc/87/36/55/573873655.db2.gz ZXABAZVSZHSNFI-UHFFFAOYSA-N 1 3 197.326 0.400 10 30 ACEEHO C=CC[N@@H+](CC)CC1(N)CC1 131520486 573873685 /nfs/dbraw/zinc/87/36/85/573873685.db2.gz HCYWOLCDMABHKT-UHFFFAOYSA-N 1 3 154.257 0.986 10 30 ACEEHO C=CC[N@H+](CC)CC1(N)CC1 131520486 573873688 /nfs/dbraw/zinc/87/36/88/573873688.db2.gz HCYWOLCDMABHKT-UHFFFAOYSA-N 1 3 154.257 0.986 10 30 ACEEHO NC1(C#CC2([NH3+])CCC2)CC1 238553277 573879006 /nfs/dbraw/zinc/87/90/06/573879006.db2.gz PVABBTWSTQGFRY-UHFFFAOYSA-N 1 3 150.225 0.363 10 30 ACEEHO [NH3+]C1(C#CCN2CCCC2)CC1 238553429 573880047 /nfs/dbraw/zinc/88/00/47/573880047.db2.gz QSSGNDWKFHJSKF-UHFFFAOYSA-N 1 3 164.252 0.577 10 30 ACEEHO C=CCN[C@](C)(C[NH3+])C[C@@H]1CCOC1 689863348 573881251 /nfs/dbraw/zinc/88/12/51/573881251.db2.gz IRCNZWKDNJPIBH-QWRGUYRKSA-N 1 3 198.310 0.906 10 30 ACEEHO C=CCN[C@](C)(C[NH3+])C[C@H]1CCOC1 689863344 573881602 /nfs/dbraw/zinc/88/16/02/573881602.db2.gz IRCNZWKDNJPIBH-MNOVXSKESA-N 1 3 198.310 0.906 10 30 ACEEHO C=CCN[C@@](C)(C[NH3+])C[C@@H]1CCOC1 689863354 573882512 /nfs/dbraw/zinc/88/25/12/573882512.db2.gz IRCNZWKDNJPIBH-WDEREUQCSA-N 1 3 198.310 0.906 10 30 ACEEHO C=CCN(C)CCN1CCC([NH3+])CC1 131473734 573884731 /nfs/dbraw/zinc/88/47/31/573884731.db2.gz BTMSHEMDIRSGQU-UHFFFAOYSA-N 1 3 197.326 0.527 10 30 ACEEHO C=CCN1CC=C(C[NH3+])CC1 259220241 573887736 /nfs/dbraw/zinc/88/77/36/573887736.db2.gz OLHAGQIKPADNDX-UHFFFAOYSA-N 1 3 152.241 0.763 10 30 ACEEHO CC[N@@H+]1CCC[C@@H]1C#CCN 258178065 573905569 /nfs/dbraw/zinc/90/55/69/573905569.db2.gz LUWFUTFLVULEPR-VIFPVBQESA-N 1 3 152.241 0.433 10 30 ACEEHO CC[N@H+]1CCC[C@@H]1C#CCN 258178065 573905573 /nfs/dbraw/zinc/90/55/73/573905573.db2.gz LUWFUTFLVULEPR-VIFPVBQESA-N 1 3 152.241 0.433 10 30 ACEEHO CN1CCC[C@H]([C@@H]([NH3+])CS)C1 259000700 573907998 /nfs/dbraw/zinc/90/79/98/573907998.db2.gz BIPKFYVDBVLTMN-YUMQZZPRSA-N 1 3 174.313 0.585 10 30 ACEEHO CN1CCC[C@@H]([C@H]([NH3+])CS)C1 259000693 573908210 /nfs/dbraw/zinc/90/82/10/573908210.db2.gz BIPKFYVDBVLTMN-HTQZYQBOSA-N 1 3 174.313 0.585 10 30 ACEEHO C#CC1=C(C)[C@@H](N)C[C@@H]([NH3+])C1 238185273 573916385 /nfs/dbraw/zinc/91/63/85/573916385.db2.gz GADWIYFNGPXXFI-IUCAKERBSA-N 1 3 150.225 0.385 10 30 ACEEHO C#C[C@@H]1CCC[N@@H+](C[C@@H](C)CN)C1 642824877 573927300 /nfs/dbraw/zinc/92/73/00/573927300.db2.gz JPONPFMZLOGAPD-WDEREUQCSA-N 1 3 180.295 0.926 10 30 ACEEHO C#C[C@@H]1CCC[N@H+](C[C@@H](C)CN)C1 642824877 573927304 /nfs/dbraw/zinc/92/73/04/573927304.db2.gz JPONPFMZLOGAPD-WDEREUQCSA-N 1 3 180.295 0.926 10 30 ACEEHO C#C[C@@H]1CCCN(C[C@@H](C)C[NH3+])C1 642824877 573927309 /nfs/dbraw/zinc/92/73/09/573927309.db2.gz JPONPFMZLOGAPD-WDEREUQCSA-N 1 3 180.295 0.926 10 30 ACEEHO C[NH+](C)CC1CCN(C[C@H]2CO2)CC1 42393027 573950355 /nfs/dbraw/zinc/95/03/55/573950355.db2.gz STSWPEHWSAJGBI-NSHDSACASA-N 1 3 198.310 0.659 10 30 ACEEHO C=CC[C@H](CO)N[C@H](C)C1C[NH2+]C1 686251456 573950761 /nfs/dbraw/zinc/95/07/61/573950761.db2.gz KHRJJRYEDJFOCA-PSASIEDQSA-N 1 3 184.283 0.121 10 30 ACEEHO C=CC[C@H](CO)[NH2+][C@H](C)C1CNC1 686251456 573950770 /nfs/dbraw/zinc/95/07/70/573950770.db2.gz KHRJJRYEDJFOCA-PSASIEDQSA-N 1 3 184.283 0.121 10 30 ACEEHO C=CCN1CC[C@@H](N(C)CC[NH3+])C1 259263563 573994345 /nfs/dbraw/zinc/99/43/45/573994345.db2.gz JJDZMPMDWWDISU-SNVBAGLBSA-N 1 3 183.299 0.137 10 30 ACEEHO C=CCNC1CC([NH3+])C1 87651027 573996125 /nfs/dbraw/zinc/99/61/25/573996125.db2.gz OQSWXWIQPUUNBL-UHFFFAOYSA-N 1 3 126.203 0.252 10 30 ACEEHO CN1CCC[C@H]([C@H]([NH3+])CCC#N)C1 259266567 573998383 /nfs/dbraw/zinc/99/83/83/573998383.db2.gz GZPWVSCOVMTLFM-VHSXEESVSA-N 1 3 181.283 0.959 10 30 ACEEHO C[N@@H+]1CCC[C@H]([C@H](N)CCC#N)C1 259266567 573998387 /nfs/dbraw/zinc/99/83/87/573998387.db2.gz GZPWVSCOVMTLFM-VHSXEESVSA-N 1 3 181.283 0.959 10 30 ACEEHO C[N@H+]1CCC[C@H]([C@H](N)CCC#N)C1 259266567 573998394 /nfs/dbraw/zinc/99/83/94/573998394.db2.gz GZPWVSCOVMTLFM-VHSXEESVSA-N 1 3 181.283 0.959 10 30 ACEEHO CN1CCC[C@@H]([C@@H]([NH3+])CCC#N)C1 259266570 573998685 /nfs/dbraw/zinc/99/86/85/573998685.db2.gz GZPWVSCOVMTLFM-ZJUUUORDSA-N 1 3 181.283 0.959 10 30 ACEEHO C[N@@H+]1CCC[C@@H]([C@@H](N)CCC#N)C1 259266570 573998690 /nfs/dbraw/zinc/99/86/90/573998690.db2.gz GZPWVSCOVMTLFM-ZJUUUORDSA-N 1 3 181.283 0.959 10 30 ACEEHO C[N@H+]1CCC[C@@H]([C@@H](N)CCC#N)C1 259266570 573998693 /nfs/dbraw/zinc/99/86/93/573998693.db2.gz GZPWVSCOVMTLFM-ZJUUUORDSA-N 1 3 181.283 0.959 10 30 ACEEHO CCN(CC)CC#C[C@@H](C)[NH3+] 238236880 573998776 /nfs/dbraw/zinc/99/87/76/573998776.db2.gz GQZUJSCMKKKVSE-SECBINFHSA-N 1 3 154.257 0.679 10 30 ACEEHO CN1CCC[C@@H]([C@H]([NH3+])CCC#N)C1 259266560 573999064 /nfs/dbraw/zinc/99/90/64/573999064.db2.gz GZPWVSCOVMTLFM-NXEZZACHSA-N 1 3 181.283 0.959 10 30 ACEEHO C[N@@H+]1CCC[C@@H]([C@H](N)CCC#N)C1 259266560 573999067 /nfs/dbraw/zinc/99/90/67/573999067.db2.gz GZPWVSCOVMTLFM-NXEZZACHSA-N 1 3 181.283 0.959 10 30 ACEEHO C[N@H+]1CCC[C@@H]([C@H](N)CCC#N)C1 259266560 573999072 /nfs/dbraw/zinc/99/90/72/573999072.db2.gz GZPWVSCOVMTLFM-NXEZZACHSA-N 1 3 181.283 0.959 10 30 ACEEHO CCN(CC)CC#C[C@H](C)[NH3+] 238236975 573999207 /nfs/dbraw/zinc/99/92/07/573999207.db2.gz GQZUJSCMKKKVSE-VIFPVBQESA-N 1 3 154.257 0.679 10 30 ACEEHO C=CCO[C@H](C)CN[C@H](C)C1C[NH2+]C1 686239786 574009106 /nfs/dbraw/zinc/00/91/06/574009106.db2.gz XNWHNMFXUPFLBI-NXEZZACHSA-N 1 3 198.310 0.775 10 30 ACEEHO C=CCO[C@H](C)C[NH2+][C@H](C)C1CNC1 686239786 574009110 /nfs/dbraw/zinc/00/91/10/574009110.db2.gz XNWHNMFXUPFLBI-NXEZZACHSA-N 1 3 198.310 0.775 10 30 ACEEHO C=CCO[C@@H](C)CN[C@@H](C)C1C[NH2+]C1 686239789 574009033 /nfs/dbraw/zinc/00/90/33/574009033.db2.gz XNWHNMFXUPFLBI-UWVGGRQHSA-N 1 3 198.310 0.775 10 30 ACEEHO C=CCO[C@@H](C)C[NH2+][C@@H](C)C1CNC1 686239789 574009039 /nfs/dbraw/zinc/00/90/39/574009039.db2.gz XNWHNMFXUPFLBI-UWVGGRQHSA-N 1 3 198.310 0.775 10 30 ACEEHO C#CC[C@@H](COC)NCCC(C)(C)[NH3+] 716928863 574010263 /nfs/dbraw/zinc/01/02/63/574010263.db2.gz OVYJDQPIYKCAJT-JTQLQIEISA-N 1 3 198.310 0.742 10 30 ACEEHO C=CCO[C@H](C)CN[C@@H](C)C1C[NH2+]C1 686239794 574010378 /nfs/dbraw/zinc/01/03/78/574010378.db2.gz XNWHNMFXUPFLBI-ZJUUUORDSA-N 1 3 198.310 0.775 10 30 ACEEHO C=CCO[C@H](C)C[NH2+][C@@H](C)C1CNC1 686239794 574010383 /nfs/dbraw/zinc/01/03/83/574010383.db2.gz XNWHNMFXUPFLBI-ZJUUUORDSA-N 1 3 198.310 0.775 10 30 ACEEHO CN[C@@H](CCC#N)[C@@H]1CC[N@H+](C)C1 259289234 574035477 /nfs/dbraw/zinc/03/54/77/574035477.db2.gz IQBKOZYFIASRRU-ZJUUUORDSA-N 1 3 181.283 0.830 10 30 ACEEHO CN[C@@H](CCC#N)[C@@H]1CC[N@@H+](C)C1 259289234 574035480 /nfs/dbraw/zinc/03/54/80/574035480.db2.gz IQBKOZYFIASRRU-ZJUUUORDSA-N 1 3 181.283 0.830 10 30 ACEEHO CN[C@@H](CCC#N)[C@H]1CC[N@H+](C)C1 259289229 574035602 /nfs/dbraw/zinc/03/56/02/574035602.db2.gz IQBKOZYFIASRRU-UWVGGRQHSA-N 1 3 181.283 0.830 10 30 ACEEHO CN[C@@H](CCC#N)[C@H]1CC[N@@H+](C)C1 259289229 574035605 /nfs/dbraw/zinc/03/56/05/574035605.db2.gz IQBKOZYFIASRRU-UWVGGRQHSA-N 1 3 181.283 0.830 10 30 ACEEHO C=CCC[NH2+]C1CCNCC1 168568300 487003283 /nfs/dbraw/zinc/00/32/83/487003283.db2.gz FALXOLJMPDADDH-UHFFFAOYSA-N 1 3 154.257 0.904 10 30 ACEEHO C=CCOCC[NH2+]C1CCNCC1 308125442 487194400 /nfs/dbraw/zinc/19/44/00/487194400.db2.gz ARPCWQUQDUIPPE-UHFFFAOYSA-N 1 3 184.283 0.531 10 30 ACEEHO C=CC[C@H](CO)N[C@H]1CCC[C@@H]([NH3+])C1 321021218 487210927 /nfs/dbraw/zinc/21/09/27/487210927.db2.gz OGNHYJNNPQTFCY-OUAUKWLOSA-N 1 3 198.310 0.783 10 30 ACEEHO C=CC[C@H](CO)N[C@@H]1CCC[C@H]([NH3+])C1 321021216 487211081 /nfs/dbraw/zinc/21/10/81/487211081.db2.gz OGNHYJNNPQTFCY-HBNTYKKESA-N 1 3 198.310 0.783 10 30 ACEEHO C=CC[C@H](CO)N[C@@H]1CCC[C@@H]([NH3+])C1 321021214 487211120 /nfs/dbraw/zinc/21/11/20/487211120.db2.gz OGNHYJNNPQTFCY-GMTAPVOTSA-N 1 3 198.310 0.783 10 30 ACEEHO C=CC[C@H](CO)N[C@H]1CCC[C@H]([NH3+])C1 321021213 487211134 /nfs/dbraw/zinc/21/11/34/487211134.db2.gz OGNHYJNNPQTFCY-GARJFASQSA-N 1 3 198.310 0.783 10 30 ACEEHO C=CCOCCN[C@@H](C)[C@@H]1CC[NH2+]C1 400321977 487286860 /nfs/dbraw/zinc/28/68/60/487286860.db2.gz ADUGVDOEAMPIQM-WDEREUQCSA-N 1 3 198.310 0.777 10 30 ACEEHO C=CCOCCN[C@H](C)[C@@H]1CC[NH2+]C1 400321972 487287197 /nfs/dbraw/zinc/28/71/97/487287197.db2.gz ADUGVDOEAMPIQM-GHMZBOCLSA-N 1 3 198.310 0.777 10 30 ACEEHO C=CCOCCN[C@H](C)[C@H]1CC[NH2+]C1 400321974 487287204 /nfs/dbraw/zinc/28/72/04/487287204.db2.gz ADUGVDOEAMPIQM-MNOVXSKESA-N 1 3 198.310 0.777 10 30 ACEEHO C=CCOCCN[C@@H](C)[C@H]1CC[NH2+]C1 400321975 487287313 /nfs/dbraw/zinc/28/73/13/487287313.db2.gz ADUGVDOEAMPIQM-QWRGUYRKSA-N 1 3 198.310 0.777 10 30 ACEEHO [NH3+]C1(CCC=O)CCNCC1 757171567 582470760 /nfs/dbraw/zinc/47/07/60/582470760.db2.gz GKQFESCZVACDFG-UHFFFAOYSA-N 1 3 156.229 0.046 10 30 ACEEHO NC1(CCC=O)CC[NH2+]CC1 757171567 582470762 /nfs/dbraw/zinc/47/07/62/582470762.db2.gz GKQFESCZVACDFG-UHFFFAOYSA-N 1 3 156.229 0.046 10 30 ACEEHO C=CC(C)(C)NCCC[NH3+] 904475534 582638871 /nfs/dbraw/zinc/63/88/71/582638871.db2.gz LLLSBQHTYMNUOF-UHFFFAOYSA-N 1 3 142.246 0.889 10 30 ACEEHO C=CC(C)(C)[NH2+]CCCN 904475534 582638874 /nfs/dbraw/zinc/63/88/74/582638874.db2.gz LLLSBQHTYMNUOF-UHFFFAOYSA-N 1 3 142.246 0.889 10 30 ACEEHO C=CCCN1C[C@@H](OCC)[C@H](C[NH3+])C1 405564951 490149677 /nfs/dbraw/zinc/14/96/77/490149677.db2.gz FYGVBJFCHLNRHX-GHMZBOCLSA-N 1 3 198.310 0.858 10 30 ACEEHO C=CC[C@H](C)N1CC[C@H]([NH3+])C1 122546892 697638507 /nfs/dbraw/zinc/63/85/07/697638507.db2.gz MFBXBZXWLBAMIR-IUCAKERBSA-N 1 3 154.257 0.984 10 30 ACEEHO C=CC[C@@H](C)N1CC[C@H]([NH3+])C1 122547113 697638951 /nfs/dbraw/zinc/63/89/51/697638951.db2.gz MFBXBZXWLBAMIR-BDAKNGLRSA-N 1 3 154.257 0.984 10 30 ACEEHO CC(CC[NH+](C)C)=Nn1cnnc1 388752701 697992527 /nfs/dbraw/zinc/99/25/27/697992527.db2.gz CECWRDBPZBRYIS-UHFFFAOYSA-N 1 3 181.243 0.454 10 30 ACEEHO C#CCN1C[C@@H](C[NH3+])C[C@H]1C 126908313 343799916 /nfs/dbraw/zinc/79/99/16/343799916.db2.gz FAPFNOSJWDGFES-RKDXNWHRSA-N 1 3 152.241 0.289 10 30 ACEEHO C#CCN1C[C@H](C[NH3+])C[C@@H]1C 126908981 343799924 /nfs/dbraw/zinc/79/99/24/343799924.db2.gz FAPFNOSJWDGFES-IUCAKERBSA-N 1 3 152.241 0.289 10 30 ACEEHO C#CCN(C)CCCC[NH3+] 34516110 166019035 /nfs/dbraw/zinc/01/90/35/166019035.db2.gz UTVPSSZORLACLX-UHFFFAOYSA-N 1 3 140.230 0.290 10 30 ACEEHO C#CCN1CCC(C[NH+](C)C)CC1 42396262 166019280 /nfs/dbraw/zinc/01/92/80/166019280.db2.gz HLNDUQFHZKGXOG-UHFFFAOYSA-N 1 3 180.295 0.893 10 30 ACEEHO C#CCN1CCC(C[NH3+])CC1 44513359 166019527 /nfs/dbraw/zinc/01/95/27/166019527.db2.gz LBWLVERUVXCCHB-UHFFFAOYSA-N 1 3 152.241 0.290 10 30 ACEEHO C#CC[NH2+]C1C[C@@H]2CC[C@H](C1)N2C 20523780 166023148 /nfs/dbraw/zinc/02/31/48/166023148.db2.gz UWSHLOYWNGFVMF-FGWVZKOKSA-N 1 3 178.279 0.834 10 30 ACEEHO C#CC[NH2+]CC(C)(C)CN(C)C 49799990 166023228 /nfs/dbraw/zinc/02/32/28/166023228.db2.gz PAXYVGHIYZETSD-UHFFFAOYSA-N 1 3 168.284 0.797 10 30 ACEEHO C#CC[NH2+]C[C@H]1CCCN(C)C1 50522269 166023439 /nfs/dbraw/zinc/02/34/39/166023439.db2.gz LXGAXNFMCOVTBV-SNVBAGLBSA-N 1 3 166.268 0.551 10 30 ACEEHO C#CC[NH2+][C@@H](C)[C@H]1CCCN(C)C1 37208516 166024081 /nfs/dbraw/zinc/02/40/81/166024081.db2.gz MAYLIVFOHMSNIE-QWRGUYRKSA-N 1 3 180.295 0.940 10 30 ACEEHO C#CC[NH2+]C[C@@H]1CCCN(C)C1 50522271 166024139 /nfs/dbraw/zinc/02/41/39/166024139.db2.gz LXGAXNFMCOVTBV-JTQLQIEISA-N 1 3 166.268 0.551 10 30 ACEEHO C#CC[NH2+][C@@H](C)[C@@H]1CCCN(C)C1 37208514 166024289 /nfs/dbraw/zinc/02/42/89/166024289.db2.gz MAYLIVFOHMSNIE-WDEREUQCSA-N 1 3 180.295 0.940 10 30 ACEEHO C#CC[NH2+][C@@H](C)C1CCN(C)CC1 37208508 166024656 /nfs/dbraw/zinc/02/46/56/166024656.db2.gz LEEUAAJKBDVBQN-JTQLQIEISA-N 1 3 180.295 0.940 10 30 ACEEHO C#CC[NH2+]C[C@@H]1CCN(C)C1 50521893 166025191 /nfs/dbraw/zinc/02/51/91/166025191.db2.gz GXEVMRPPOOFYJK-VIFPVBQESA-N 1 3 152.241 0.161 10 30 ACEEHO C#CC[NH2+]C[C@H]1CCN(C)C1 50521891 166025207 /nfs/dbraw/zinc/02/52/07/166025207.db2.gz GXEVMRPPOOFYJK-SECBINFHSA-N 1 3 152.241 0.161 10 30 ACEEHO C#CC[NH2+][C@H](C)[C@H]1CCCN(C)C1 37208517 166026010 /nfs/dbraw/zinc/02/60/10/166026010.db2.gz MAYLIVFOHMSNIE-MNOVXSKESA-N 1 3 180.295 0.940 10 30 ACEEHO C#CC[NH2+][C@H](C)[C@@H]1CCCN(C)C1 37208515 166026095 /nfs/dbraw/zinc/02/60/95/166026095.db2.gz MAYLIVFOHMSNIE-GHMZBOCLSA-N 1 3 180.295 0.940 10 30 ACEEHO C#CC[NH2+][C@H](C)C1CCN(C)CC1 37208509 166027000 /nfs/dbraw/zinc/02/70/00/166027000.db2.gz LEEUAAJKBDVBQN-SNVBAGLBSA-N 1 3 180.295 0.940 10 30 ACEEHO C(#C[C@H]1CCC[NH2+]1)CN1CCCC1 3787911 166045331 /nfs/dbraw/zinc/04/53/31/166045331.db2.gz UYTGFBPEOGYABZ-LLVKDONJSA-N 1 3 178.279 0.838 10 30 ACEEHO C/N=C(\N(C)C)[N+](C)(C)C 59959085 166069906 /nfs/dbraw/zinc/06/99/06/166069906.db2.gz JSHPENXGUCSZGT-BQYQJAHWSA-N 1 3 144.242 0.240 10 30 ACEEHO C=C(C)CC[C@@H](N)C[NH3+] 39074025 166116062 /nfs/dbraw/zinc/11/60/62/166116062.db2.gz WUMNVQYYIQHZOQ-SSDOTTSWSA-N 1 3 128.219 0.629 10 30 ACEEHO C=C(C)CC[C@H](N)C[NH3+] 39074024 166118109 /nfs/dbraw/zinc/11/81/09/166118109.db2.gz WUMNVQYYIQHZOQ-ZETCQYMHSA-N 1 3 128.219 0.629 10 30 ACEEHO C=C(C)CN1CC[C@@H](C[NH3+])C1 50247384 166119392 /nfs/dbraw/zinc/11/93/92/166119392.db2.gz ATWBMEIPLSWAMA-VIFPVBQESA-N 1 3 154.257 0.843 10 30 ACEEHO C=C(C)CN1CC[C@H](C[NH3+])C1 50247382 166120027 /nfs/dbraw/zinc/12/00/27/166120027.db2.gz ATWBMEIPLSWAMA-SECBINFHSA-N 1 3 154.257 0.843 10 30 ACEEHO C=C(C)C[N@@H+]1CCCNCC1 19482731 166121146 /nfs/dbraw/zinc/12/11/46/166121146.db2.gz BNXIYWKMCDWTAB-UHFFFAOYSA-N 1 3 154.257 0.858 10 30 ACEEHO C=C(C)C[N@H+]1CCCNCC1 19482731 166121147 /nfs/dbraw/zinc/12/11/47/166121147.db2.gz BNXIYWKMCDWTAB-UHFFFAOYSA-N 1 3 154.257 0.858 10 30 ACEEHO C=C(C)CNCCC[NH3+] 51753676 166122814 /nfs/dbraw/zinc/12/28/14/166122814.db2.gz QLFIIADRLVPWPJ-UHFFFAOYSA-N 1 3 128.219 0.501 10 30 ACEEHO C=CCC1([NH3+])CCNCC1 90735442 166163508 /nfs/dbraw/zinc/16/35/08/166163508.db2.gz YWDVJYFJJNNPTN-UHFFFAOYSA-N 1 3 140.230 0.643 10 30 ACEEHO C=CCCN1CCN(CC[NH3+])CC1 39114455 166167177 /nfs/dbraw/zinc/16/71/77/166167177.db2.gz OESFKJXCZVXATN-UHFFFAOYSA-N 1 3 183.299 0.139 10 30 ACEEHO C=CCC[NH2+]CCCN 34621590 166168240 /nfs/dbraw/zinc/16/82/40/166168240.db2.gz IZOMRNWMZVDXCQ-UHFFFAOYSA-N 1 3 128.219 0.501 10 30 ACEEHO C=CCN(C)C[C@@H](C)C[NH3+] 49804476 166172536 /nfs/dbraw/zinc/17/25/36/166172536.db2.gz MQOBGUHYCPXJPU-QMMMGPOBSA-N 1 3 142.246 0.699 10 30 ACEEHO C=CCN(C)C[C@H](C)C[NH3+] 49804477 166173320 /nfs/dbraw/zinc/17/33/20/166173320.db2.gz MQOBGUHYCPXJPU-MRVPVSSYSA-N 1 3 142.246 0.699 10 30 ACEEHO C=CCN(C)[C@H](C)CC[NH3+] 49804479 166173888 /nfs/dbraw/zinc/17/38/88/166173888.db2.gz QLAGTTGPILGRBH-MRVPVSSYSA-N 1 3 142.246 0.842 10 30 ACEEHO C=CCN(C)CCN1CCC[NH2+]CC1 77296288 166174354 /nfs/dbraw/zinc/17/43/54/166174354.db2.gz CWLYMNNFCXTLDV-UHFFFAOYSA-N 1 3 197.326 0.400 10 30 ACEEHO C=CCN(C)[C@@H](C)CC[NH3+] 49804478 166174376 /nfs/dbraw/zinc/17/43/76/166174376.db2.gz QLAGTTGPILGRBH-QMMMGPOBSA-N 1 3 142.246 0.842 10 30 ACEEHO C=CCN1CC[C@H](N2CC[NH2+]CC2)C1 77295882 166180081 /nfs/dbraw/zinc/18/00/81/166180081.db2.gz MOKXJVPOYSUDJR-NSHDSACASA-N 1 3 195.310 0.152 10 30 ACEEHO C=CCN1CC[C@@H](N2CC[NH2+]CC2)C1 77295883 166180520 /nfs/dbraw/zinc/18/05/20/166180520.db2.gz MOKXJVPOYSUDJR-LLVKDONJSA-N 1 3 195.310 0.152 10 30 ACEEHO C=CCN1CCN(CCCC[NH3+])CC1 98123824 166180645 /nfs/dbraw/zinc/18/06/45/166180645.db2.gz JEGMCCSLRMSCOG-UHFFFAOYSA-N 1 3 197.326 0.529 10 30 ACEEHO C=CC[N@H+]1CCNCC[C@H]1C 71495560 166180942 /nfs/dbraw/zinc/18/09/42/166180942.db2.gz YSIRFNHYOJTCML-SECBINFHSA-N 1 3 154.257 0.856 10 30 ACEEHO C=CC[N@@H+]1CCNCC[C@H]1C 71495560 166180947 /nfs/dbraw/zinc/18/09/47/166180947.db2.gz YSIRFNHYOJTCML-SECBINFHSA-N 1 3 154.257 0.856 10 30 ACEEHO C=CC[N@H+]1CCNCC[C@@H]1C 71495561 166181351 /nfs/dbraw/zinc/18/13/51/166181351.db2.gz YSIRFNHYOJTCML-VIFPVBQESA-N 1 3 154.257 0.856 10 30 ACEEHO C=CC[N@@H+]1CCNCC[C@@H]1C 71495561 166181355 /nfs/dbraw/zinc/18/13/55/166181355.db2.gz YSIRFNHYOJTCML-VIFPVBQESA-N 1 3 154.257 0.856 10 30 ACEEHO C=CC[NH2+]CCN1CCN(CC)CC1 41209171 166186635 /nfs/dbraw/zinc/18/66/35/166186635.db2.gz VZUJHADXVOFWEE-UHFFFAOYSA-N 1 3 197.326 0.400 10 30 ACEEHO C=CC[NH2+]C[C@H](O)CN1CCCC1 37859711 166187532 /nfs/dbraw/zinc/18/75/32/166187532.db2.gz AFDBLIGXBGABDH-JTQLQIEISA-N 1 3 184.283 0.219 10 30 ACEEHO C=CCNCCC[NH3+] 34528804 166187619 /nfs/dbraw/zinc/18/76/19/166187619.db2.gz RSHQODNWDOTDCW-UHFFFAOYSA-N 1 3 114.192 0.111 10 30 ACEEHO C=CC[NH2+]C[C@@H](C)N 53490651 166187784 /nfs/dbraw/zinc/18/77/84/166187784.db2.gz DCQWADLROPOQBG-ZCFIWIBFSA-N 1 3 114.192 0.109 10 30 ACEEHO C=CCNC[C@@H]1CCC[NH2+]C1 41167218 166187852 /nfs/dbraw/zinc/18/78/52/166187852.db2.gz VACSPPDAGHWHIU-VIFPVBQESA-N 1 3 154.257 0.762 10 30 ACEEHO C=CC[NH2+]C[C@@H]1CCCNC1 41167218 166187853 /nfs/dbraw/zinc/18/78/53/166187853.db2.gz VACSPPDAGHWHIU-VIFPVBQESA-N 1 3 154.257 0.762 10 30 ACEEHO C=CC[NH2+]C[C@@H](O)CN1CCCC1 37859712 166187965 /nfs/dbraw/zinc/18/79/65/166187965.db2.gz AFDBLIGXBGABDH-SNVBAGLBSA-N 1 3 184.283 0.219 10 30 ACEEHO C=CCNC[C@@H]1CC[NH2+]C1 34448277 166188239 /nfs/dbraw/zinc/18/82/39/166188239.db2.gz FZANGYFPFMZUIM-QMMMGPOBSA-N 1 3 140.230 0.372 10 30 ACEEHO C=CCNC[C@H]1CCC[NH2+]C1 41167220 166188329 /nfs/dbraw/zinc/18/83/29/166188329.db2.gz VACSPPDAGHWHIU-SECBINFHSA-N 1 3 154.257 0.762 10 30 ACEEHO C=CC[NH2+]C[C@H]1CCCNC1 41167220 166188332 /nfs/dbraw/zinc/18/83/32/166188332.db2.gz VACSPPDAGHWHIU-SECBINFHSA-N 1 3 154.257 0.762 10 30 ACEEHO C=CCNCCC[NH+](C)C 41166980 166188530 /nfs/dbraw/zinc/18/85/30/166188530.db2.gz HEJYIASZUCBQBO-UHFFFAOYSA-N 1 3 142.246 0.714 10 30 ACEEHO C=CC[NH2+]C[C@H](C)N 53490650 166188845 /nfs/dbraw/zinc/18/88/45/166188845.db2.gz DCQWADLROPOQBG-LURJTMIESA-N 1 3 114.192 0.109 10 30 ACEEHO C=C[C@@H](C)N1CC[C@H](C[NH3+])C1 52143885 166213067 /nfs/dbraw/zinc/21/30/67/166213067.db2.gz CSGWGDYKDSJCBI-RKDXNWHRSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C[C@@H](C)[N@@H+]1CCCNCC1 52140575 166213185 /nfs/dbraw/zinc/21/31/85/166213185.db2.gz XKXYIHQWONYERQ-SECBINFHSA-N 1 3 154.257 0.856 10 30 ACEEHO C=C[C@@H](C)[N@H+]1CCCNCC1 52140575 166213186 /nfs/dbraw/zinc/21/31/86/166213186.db2.gz XKXYIHQWONYERQ-SECBINFHSA-N 1 3 154.257 0.856 10 30 ACEEHO C=C[C@H](C)N1CC[C@H](C[NH3+])C1 52143883 166217478 /nfs/dbraw/zinc/21/74/78/166217478.db2.gz CSGWGDYKDSJCBI-DTWKUNHWSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C[C@H](C)[N@@H+]1CCCNCC1 52140571 166217994 /nfs/dbraw/zinc/21/79/94/166217994.db2.gz XKXYIHQWONYERQ-VIFPVBQESA-N 1 3 154.257 0.856 10 30 ACEEHO C=C[C@H](C)[N@H+]1CCCNCC1 52140571 166217995 /nfs/dbraw/zinc/21/79/95/166217995.db2.gz XKXYIHQWONYERQ-VIFPVBQESA-N 1 3 154.257 0.856 10 30 ACEEHO CC(C)(CN)C[NH2+]CCS 39136139 166395259 /nfs/dbraw/zinc/39/52/59/166395259.db2.gz XSKHFQKXXDAXNA-UHFFFAOYSA-N 1 3 162.302 0.491 10 30 ACEEHO CC(C)(C[NH3+])CNCCS 39136139 166395262 /nfs/dbraw/zinc/39/52/62/166395262.db2.gz XSKHFQKXXDAXNA-UHFFFAOYSA-N 1 3 162.302 0.491 10 30 ACEEHO C[NH+](C)CCCCNCCC#N 45698392 167832119 /nfs/dbraw/zinc/83/21/19/167832119.db2.gz YFGBPXYVLPCEEJ-UHFFFAOYSA-N 1 3 169.272 0.831 10 30 ACEEHO C[NH2+][C@@H](C)C#CCN(C)C 34437074 168031023 /nfs/dbraw/zinc/03/10/23/168031023.db2.gz JKFHONMXWKNXAL-QMMMGPOBSA-N 1 3 140.230 0.159 10 30 ACEEHO C[NH2+][C@H](C)C#CCN(C)C 34437076 168049649 /nfs/dbraw/zinc/04/96/49/168049649.db2.gz JKFHONMXWKNXAL-MRVPVSSYSA-N 1 3 140.230 0.159 10 30 ACEEHO CC(C#N)C(=O)NCCCC[NH+](C)C 41680614 168318373 /nfs/dbraw/zinc/31/83/73/168318373.db2.gz ADSUHDLAPKQJHC-VIFPVBQESA-N 1 3 197.282 0.604 10 30 ACEEHO N#Cc1ccc(C[NH2+]CCN)cc1 37712412 169121309 /nfs/dbraw/zinc/12/13/09/169121309.db2.gz VTTNDTGJEGIGCA-UHFFFAOYSA-N 1 3 175.235 0.607 10 30 ACEEHO NC(=[NH2+])NCCN1CCC2(CCC2)C1 220767751 169168169 /nfs/dbraw/zinc/16/81/69/169168169.db2.gz CIZHERSFJXIOFN-UHFFFAOYSA-N 1 3 196.298 0.136 10 30 ACEEHO NC(=O)Nc1ccccc1C#CC[NH3+] 37471291 169175403 /nfs/dbraw/zinc/17/54/03/169175403.db2.gz QYVNJCUUGCZWBQ-UHFFFAOYSA-N 1 3 189.218 0.487 10 30 ACEEHO C#CCC[N@@H+](C)C1CCNCC1 36300565 171022394 /nfs/dbraw/zinc/02/23/94/171022394.db2.gz UZPOCYNBBCTMPM-UHFFFAOYSA-N 1 3 166.268 0.694 10 30 ACEEHO C#CCC[N@H+](C)C1CCNCC1 36300565 171022396 /nfs/dbraw/zinc/02/23/96/171022396.db2.gz UZPOCYNBBCTMPM-UHFFFAOYSA-N 1 3 166.268 0.694 10 30 ACEEHO N#CCCC[NH2+]CCCN 13513422 171027354 /nfs/dbraw/zinc/02/73/54/171027354.db2.gz FDWCISPMLWVANL-UHFFFAOYSA-N 1 3 141.218 0.229 10 30 ACEEHO N#CCCNCCCC[NH2+]CCC#N 22057104 171042106 /nfs/dbraw/zinc/04/21/06/171042106.db2.gz VBZTYCGWACGYJD-UHFFFAOYSA-N 1 3 194.282 0.773 10 30 in-vitro ACEEHO C#CCCN1[C@H]2CC[C@@H]1CC([NH3+])C2 40750151 171135105 /nfs/dbraw/zinc/13/51/05/171135105.db2.gz HDTDMUGYCBJYJA-FGWVZKOKSA-N 1 3 178.279 0.964 10 30 ACEEHO C#CCC[N@@H+]1[C@H]2CC[C@@H]1CC(N)C2 40750151 171135108 /nfs/dbraw/zinc/13/51/08/171135108.db2.gz HDTDMUGYCBJYJA-FGWVZKOKSA-N 1 3 178.279 0.964 10 30 ACEEHO C#CCC[N@H+]1[C@H]2CC[C@@H]1CC(N)C2 40750151 171135109 /nfs/dbraw/zinc/13/51/09/171135109.db2.gz HDTDMUGYCBJYJA-FGWVZKOKSA-N 1 3 178.279 0.964 10 30 ACEEHO N#CCCCN1CCC(C[NH3+])CC1 44514303 171152021 /nfs/dbraw/zinc/15/20/21/171152021.db2.gz VGZGFGQTTRWAHR-UHFFFAOYSA-N 1 3 181.283 0.961 10 30 ACEEHO N#CCCCCN1CC[C@@H](C[NH3+])C1 50248954 171155664 /nfs/dbraw/zinc/15/56/64/171155664.db2.gz UPESWJRHGVAPMW-JTQLQIEISA-N 1 3 181.283 0.961 10 30 ACEEHO N#CCCCC[N@H+]1CC[C@@H](CN)C1 50248954 171155665 /nfs/dbraw/zinc/15/56/65/171155665.db2.gz UPESWJRHGVAPMW-JTQLQIEISA-N 1 3 181.283 0.961 10 30 ACEEHO N#CCCCC[N@@H+]1CC[C@@H](CN)C1 50248954 171155666 /nfs/dbraw/zinc/15/56/66/171155666.db2.gz UPESWJRHGVAPMW-JTQLQIEISA-N 1 3 181.283 0.961 10 30 ACEEHO N#CCCCCN1CC[C@H](C[NH3+])C1 50248956 171155949 /nfs/dbraw/zinc/15/59/49/171155949.db2.gz UPESWJRHGVAPMW-SNVBAGLBSA-N 1 3 181.283 0.961 10 30 ACEEHO N#CCCCC[N@H+]1CC[C@H](CN)C1 50248956 171155950 /nfs/dbraw/zinc/15/59/50/171155950.db2.gz UPESWJRHGVAPMW-SNVBAGLBSA-N 1 3 181.283 0.961 10 30 ACEEHO N#CCCCC[N@@H+]1CC[C@H](CN)C1 50248956 171155952 /nfs/dbraw/zinc/15/59/52/171155952.db2.gz UPESWJRHGVAPMW-SNVBAGLBSA-N 1 3 181.283 0.961 10 30 ACEEHO C#CCCN1CC[C@@H](C[NH3+])C1 50247370 171192296 /nfs/dbraw/zinc/19/22/96/171192296.db2.gz FNIHOIGYGLOAPB-VIFPVBQESA-N 1 3 152.241 0.290 10 30 ACEEHO C#CCC[N@H+]1CC[C@@H](CN)C1 50247370 171192297 /nfs/dbraw/zinc/19/22/97/171192297.db2.gz FNIHOIGYGLOAPB-VIFPVBQESA-N 1 3 152.241 0.290 10 30 ACEEHO C#CCC[N@@H+]1CC[C@@H](CN)C1 50247370 171192298 /nfs/dbraw/zinc/19/22/98/171192298.db2.gz FNIHOIGYGLOAPB-VIFPVBQESA-N 1 3 152.241 0.290 10 30 ACEEHO C#CCCN1CC[C@H](C[NH3+])C1 50247368 171192567 /nfs/dbraw/zinc/19/25/67/171192567.db2.gz FNIHOIGYGLOAPB-SECBINFHSA-N 1 3 152.241 0.290 10 30 ACEEHO C#CCC[N@H+]1CC[C@H](CN)C1 50247368 171192568 /nfs/dbraw/zinc/19/25/68/171192568.db2.gz FNIHOIGYGLOAPB-SECBINFHSA-N 1 3 152.241 0.290 10 30 ACEEHO C#CCC[N@@H+]1CC[C@H](CN)C1 50247368 171192571 /nfs/dbraw/zinc/19/25/71/171192571.db2.gz FNIHOIGYGLOAPB-SECBINFHSA-N 1 3 152.241 0.290 10 30 ACEEHO C#CCC[N@H+]1CC[C@H](N)C1 50242856 171192632 /nfs/dbraw/zinc/19/26/32/171192632.db2.gz CFITTWXUUQTQLS-QMMMGPOBSA-N 1 3 138.214 0.043 10 30 ACEEHO C#CCC[N@@H+]1CC[C@H](N)C1 50242856 171192634 /nfs/dbraw/zinc/19/26/34/171192634.db2.gz CFITTWXUUQTQLS-QMMMGPOBSA-N 1 3 138.214 0.043 10 30 ACEEHO C#CCC[N@H+]1CC[C@@H](N)C1 50242857 171192870 /nfs/dbraw/zinc/19/28/70/171192870.db2.gz CFITTWXUUQTQLS-MRVPVSSYSA-N 1 3 138.214 0.043 10 30 ACEEHO C#CCC[N@@H+]1CC[C@@H](N)C1 50242857 171192872 /nfs/dbraw/zinc/19/28/72/171192872.db2.gz CFITTWXUUQTQLS-MRVPVSSYSA-N 1 3 138.214 0.043 10 30 ACEEHO CC#CC[NH2+]C[C@@H]1CCN(C)C1 51663263 171193407 /nfs/dbraw/zinc/19/34/07/171193407.db2.gz RBOXVDKASFPXPL-JTQLQIEISA-N 1 3 166.268 0.551 10 30 ACEEHO CC#CC[NH2+]C[C@H]1CCN(C)C1 51663265 171193881 /nfs/dbraw/zinc/19/38/81/171193881.db2.gz RBOXVDKASFPXPL-SNVBAGLBSA-N 1 3 166.268 0.551 10 30 ACEEHO CC#CCN1CCC(C[NH3+])CC1 51664480 171193925 /nfs/dbraw/zinc/19/39/25/171193925.db2.gz ATZXXKCCYANYPB-UHFFFAOYSA-N 1 3 166.268 0.680 10 30 ACEEHO C#CCCN1CCC[C@H](C[NH3+])C1 84494229 171223265 /nfs/dbraw/zinc/22/32/65/171223265.db2.gz GGYRJUIDTCWGTQ-SNVBAGLBSA-N 1 3 166.268 0.680 10 30 ACEEHO C#CCCN1CCC[C@@H](C[NH3+])C1 84494230 171223566 /nfs/dbraw/zinc/22/35/66/171223566.db2.gz GGYRJUIDTCWGTQ-JTQLQIEISA-N 1 3 166.268 0.680 10 30 ACEEHO C#CCCN1CC[C@H]([C@@H](C)[NH3+])C1 157392987 344105452 /nfs/dbraw/zinc/10/54/52/344105452.db2.gz VQJAMQWERVFXEA-ZJUUUORDSA-N 1 3 166.268 0.679 10 30 ACEEHO C=C(C)CNC1CC[NH2+]CC1 160304351 344163002 /nfs/dbraw/zinc/16/30/02/344163002.db2.gz GWMUPJWJVHOMQZ-UHFFFAOYSA-N 1 3 154.257 0.904 10 30 ACEEHO C=C(C)C[NH2+]C1CCNCC1 160304351 344163003 /nfs/dbraw/zinc/16/30/03/344163003.db2.gz GWMUPJWJVHOMQZ-UHFFFAOYSA-N 1 3 154.257 0.904 10 30 ACEEHO C#CCCCN1C[C@@H]2C[NH2+]C[C@H]2C1 161103193 344185031 /nfs/dbraw/zinc/18/50/31/344185031.db2.gz PATVFVYKLFDZRU-QWRGUYRKSA-N 1 3 178.279 0.551 10 30 ACEEHO C#C[C@H](C)N[C@@H]1CCC[C@H]([NH3+])C1 166354332 344280279 /nfs/dbraw/zinc/28/02/79/344280279.db2.gz IVDXDOHZGWVCFV-LPEHRKFASA-N 1 3 166.268 0.868 10 30 ACEEHO C#C[C@H](C)[N@@H+]1CCC[C@@H]1CN 229563744 344604554 /nfs/dbraw/zinc/60/45/54/344604554.db2.gz XVPATKYUBAOMAB-DTWKUNHWSA-N 1 3 152.241 0.431 10 30 ACEEHO C#C[C@H](C)[N@H+]1CCC[C@@H]1CN 229563744 344604556 /nfs/dbraw/zinc/60/45/56/344604556.db2.gz XVPATKYUBAOMAB-DTWKUNHWSA-N 1 3 152.241 0.431 10 30 ACEEHO C=C(CN)C[N@@H+]1C[C@H]2[C@H](O)CC[C@H]2C1 231621739 344654933 /nfs/dbraw/zinc/65/49/33/344654933.db2.gz WWPPOCCJWAPQLL-HBNTYKKESA-N 1 3 196.294 0.204 10 30 ACEEHO C=C(C)C[N@H+]1C[C@@H](C)[C@@H](N)C1 235356990 344745539 /nfs/dbraw/zinc/74/55/39/344745539.db2.gz MOBXLICSIAEPOY-BDAKNGLRSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(C)C[N@@H+]1C[C@@H](C)[C@@H](N)C1 235356990 344745540 /nfs/dbraw/zinc/74/55/40/344745540.db2.gz MOBXLICSIAEPOY-BDAKNGLRSA-N 1 3 154.257 0.842 10 30 ACEEHO CC#CCN1C[C@@H](C[NH3+])C[C@H]1C 250521422 344835976 /nfs/dbraw/zinc/83/59/76/344835976.db2.gz LGRKLONVJLHUPW-NXEZZACHSA-N 1 3 166.268 0.679 10 30 ACEEHO C#CCCN1CC[C@@H]([NH3+])[C@H](C)C1 251910850 344879818 /nfs/dbraw/zinc/87/98/18/344879818.db2.gz XDIVRSNJONMGTF-NXEZZACHSA-N 1 3 166.268 0.679 10 30 ACEEHO C#C[C@H](CC)N1CC[C@H](C[NH3+])C1 252965042 344923045 /nfs/dbraw/zinc/92/30/45/344923045.db2.gz WXGBBZHYFYEVFR-NXEZZACHSA-N 1 3 166.268 0.679 10 30 ACEEHO C#CCN1C[C@@H]2CCC[C@@H]([NH3+])[C@H]2C1 252873992 344917265 /nfs/dbraw/zinc/91/72/65/344917265.db2.gz UZLCGHSQTKYHHV-GARJFASQSA-N 1 3 178.279 0.679 10 30 ACEEHO C#CCN1C[C@@H]2CCC[C@H]([NH3+])[C@H]2C1 252873991 344917287 /nfs/dbraw/zinc/91/72/87/344917287.db2.gz UZLCGHSQTKYHHV-DCAQKATOSA-N 1 3 178.279 0.679 10 30 ACEEHO C#C[C@@H]([NH2+][C@@H]1CCCNC1)C(C)C 300955908 345018498 /nfs/dbraw/zinc/01/84/98/345018498.db2.gz QGXRGJSSVQLTGD-GHMZBOCLSA-N 1 3 180.295 0.986 10 30 ACEEHO C#C[C@@H](C(C)C)[N@@H+]1CCCNCC1 300903735 345011215 /nfs/dbraw/zinc/01/12/15/345011215.db2.gz LDUIGDURNUSOAF-NSHDSACASA-N 1 3 180.295 0.940 10 30 ACEEHO C#C[C@@H](C(C)C)[N@H+]1CCCNCC1 300903735 345011216 /nfs/dbraw/zinc/01/12/16/345011216.db2.gz LDUIGDURNUSOAF-NSHDSACASA-N 1 3 180.295 0.940 10 30 ACEEHO C#C[C@H](C(C)C)[N@@H+]1CCCNCC1 300903733 345011232 /nfs/dbraw/zinc/01/12/32/345011232.db2.gz LDUIGDURNUSOAF-LLVKDONJSA-N 1 3 180.295 0.940 10 30 ACEEHO C#C[C@H](C(C)C)[N@H+]1CCCNCC1 300903733 345011234 /nfs/dbraw/zinc/01/12/34/345011234.db2.gz LDUIGDURNUSOAF-LLVKDONJSA-N 1 3 180.295 0.940 10 30 ACEEHO C=C[C@@H](C)[N@H+]1CCCO[C@@H](CN)C1 306178160 345068957 /nfs/dbraw/zinc/06/89/57/345068957.db2.gz PFKJDUHRCLIKSM-ZJUUUORDSA-N 1 3 184.283 0.611 10 30 ACEEHO C#CCN(C)[C@H]1CC12CC[NH2+]CC2 306215058 345105685 /nfs/dbraw/zinc/10/56/85/345105685.db2.gz HNEJLOTZGKYORF-JTQLQIEISA-N 1 3 178.279 0.694 10 30 ACEEHO C#C[C@H](C)N1C[C@@H](C)[C@](C)(C[NH3+])C1 306235449 345128580 /nfs/dbraw/zinc/12/85/80/345128580.db2.gz KINXRDWIBAHSHA-OUAUKWLOSA-N 1 3 180.295 0.925 10 30 ACEEHO C#CCN1CCCC[C@H](C[NH3+])C1 306287589 345170753 /nfs/dbraw/zinc/17/07/53/345170753.db2.gz ZPTUTBPTNWONNA-SNVBAGLBSA-N 1 3 166.268 0.680 10 30 ACEEHO C#CCN1CCCC[C@@H](C[NH3+])C1 306287588 345170756 /nfs/dbraw/zinc/17/07/56/345170756.db2.gz ZPTUTBPTNWONNA-JTQLQIEISA-N 1 3 166.268 0.680 10 30 ACEEHO CC#CCCN[C@@H]1CC[NH2+]C[C@H]1C 306476805 345343036 /nfs/dbraw/zinc/34/30/36/345343036.db2.gz KBXVGHGDVVVEFP-GHMZBOCLSA-N 1 3 180.295 0.987 10 30 ACEEHO C#CCCN1C[C@H]2[C@@H]([NH3+])CC[C@H]2C1 307458892 346053108 /nfs/dbraw/zinc/05/31/08/346053108.db2.gz ABSQGNFGYYUSJO-AXFHLTTASA-N 1 3 178.279 0.679 10 30 ACEEHO C#CCCN1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 307458894 346053133 /nfs/dbraw/zinc/05/31/33/346053133.db2.gz ABSQGNFGYYUSJO-GARJFASQSA-N 1 3 178.279 0.679 10 30 ACEEHO C#C[C@H](C)N1C[C@H]2[C@H]([NH3+])CC[C@H]2C1 307467269 346058313 /nfs/dbraw/zinc/05/83/13/346058313.db2.gz PFMIELJTWTVLEA-UKKRHICBSA-N 1 3 178.279 0.677 10 30 ACEEHO C#C[C@H](C)N1C[C@H]2[C@@H]([NH3+])CC[C@H]2C1 307467266 346058373 /nfs/dbraw/zinc/05/83/73/346058373.db2.gz PFMIELJTWTVLEA-MMWGEVLESA-N 1 3 178.279 0.677 10 30 ACEEHO C#CCN1C[C@H](C[NH3+])[C@H](C)C[C@H]1C 307486288 346069368 /nfs/dbraw/zinc/06/93/68/346069368.db2.gz BYKZYZNWRBOWSZ-MXWKQRLJSA-N 1 3 180.295 0.925 10 30 ACEEHO C=C1CC[N@H+](C[C@H]2COC[C@@H]2N)C1 575503297 352421889 /nfs/dbraw/zinc/42/18/89/352421889.db2.gz KKAOVKWVWUPWDW-UWVGGRQHSA-N 1 3 182.267 0.222 10 30 ACEEHO C#CCC[N@H+]1C[C@H](N)CC[C@@H]1C 575479578 352301107 /nfs/dbraw/zinc/30/11/07/352301107.db2.gz DUMBCFAAXZPHJY-VHSXEESVSA-N 1 3 166.268 0.821 10 30 ACEEHO C#CCC[N@@H+]1C[C@H](N)CC[C@@H]1C 575479578 352301108 /nfs/dbraw/zinc/30/11/08/352301108.db2.gz DUMBCFAAXZPHJY-VHSXEESVSA-N 1 3 166.268 0.821 10 30 ACEEHO [NH3+]CC#CCNCc1ccccc1 1658425 342954744 /nfs/dbraw/zinc/95/47/44/342954744.db2.gz WABFMUHKXIYATL-UHFFFAOYSA-N 1 3 174.247 0.738 10 30 ACEEHO CN(C)CC#C[C@@H]1CCC[NH2+]1 26944495 343090783 /nfs/dbraw/zinc/09/07/83/343090783.db2.gz ZPVLKRWFLXAUJC-VIFPVBQESA-N 1 3 152.241 0.303 10 30 ACEEHO CC[NH+](CC)CC#CCN(C)C 39387466 343211614 /nfs/dbraw/zinc/21/16/14/343211614.db2.gz BDGSVTRYLQOIPR-UHFFFAOYSA-N 1 3 168.284 0.893 10 30 ACEEHO CC(C#N)C(=O)NCCCC[NH+](C)C 41680615 343235919 /nfs/dbraw/zinc/23/59/19/343235919.db2.gz ADSUHDLAPKQJHC-SECBINFHSA-N 1 3 197.282 0.604 10 30 ACEEHO CC#CC[NH2+]C[C@@H]1CCCN(C)C1 51663660 343290699 /nfs/dbraw/zinc/29/06/99/343290699.db2.gz BNFRZTJZAFUKQK-NSHDSACASA-N 1 3 180.295 0.941 10 30 ACEEHO CC#CC[NH2+]C[C@H]1CCCN(C)C1 51663662 343290710 /nfs/dbraw/zinc/29/07/10/343290710.db2.gz BNFRZTJZAFUKQK-LLVKDONJSA-N 1 3 180.295 0.941 10 30 ACEEHO C=CC[NH2+]C[C@@H](C)NC 53493229 343314319 /nfs/dbraw/zinc/31/43/19/343314319.db2.gz YMRQQZNXOBZNCS-SSDOTTSWSA-N 1 3 128.219 0.370 10 30 ACEEHO C=CC[NH2+]C[C@H](C)NC 53493227 343314538 /nfs/dbraw/zinc/31/45/38/343314538.db2.gz YMRQQZNXOBZNCS-ZETCQYMHSA-N 1 3 128.219 0.370 10 30 ACEEHO C#CCN(C)CC1CC[NH+](C)CC1 63121402 343403040 /nfs/dbraw/zinc/40/30/40/343403040.db2.gz SKTHOWPVFKQZSK-UHFFFAOYSA-N 1 3 180.295 0.893 10 30 ACEEHO C#CC[N@@H+](C)CC1CCN(C)CC1 63121402 343403041 /nfs/dbraw/zinc/40/30/41/343403041.db2.gz SKTHOWPVFKQZSK-UHFFFAOYSA-N 1 3 180.295 0.893 10 30 ACEEHO C#CC[N@H+](C)CC1CCN(C)CC1 63121402 343403042 /nfs/dbraw/zinc/40/30/42/343403042.db2.gz SKTHOWPVFKQZSK-UHFFFAOYSA-N 1 3 180.295 0.893 10 30 ACEEHO CC#CCN1CCC(C[NH2+]C)CC1 63166256 343403342 /nfs/dbraw/zinc/40/33/42/343403342.db2.gz JBWMRUZMVYXDGL-UHFFFAOYSA-N 1 3 180.295 0.941 10 30 ACEEHO C#CCN1CCC(C[NH2+]C)CC1 63166069 343403692 /nfs/dbraw/zinc/40/36/92/343403692.db2.gz KPIOIBXSQNEJHK-UHFFFAOYSA-N 1 3 166.268 0.551 10 30 ACEEHO C#CCN1CCC(CC[NH3+])CC1 69729958 343438371 /nfs/dbraw/zinc/43/83/71/343438371.db2.gz UYHZXVQHDXVITG-UHFFFAOYSA-N 1 3 166.268 0.680 10 30 ACEEHO C#CCC[NH2+]C1CCNCC1 69768421 343440881 /nfs/dbraw/zinc/44/08/81/343440881.db2.gz NAORHSNBTOCKHE-UHFFFAOYSA-N 1 3 152.241 0.351 10 30 ACEEHO C#CCCNC1CC[NH2+]CC1 69768421 343440883 /nfs/dbraw/zinc/44/08/83/343440883.db2.gz NAORHSNBTOCKHE-UHFFFAOYSA-N 1 3 152.241 0.351 10 30 ACEEHO C=CCCC[NH2+]CCCN 70592233 343499005 /nfs/dbraw/zinc/49/90/05/343499005.db2.gz MWIWATHYPJVCFH-UHFFFAOYSA-N 1 3 142.246 0.891 10 30 ACEEHO CC(C#N)C(=O)N(C)CCC[NH+](C)C 82542113 343606465 /nfs/dbraw/zinc/60/64/65/343606465.db2.gz QUXMFEXTTNGCCW-SECBINFHSA-N 1 3 197.282 0.556 10 30 ACEEHO CC(C#N)C(=O)N(C)CCC[NH+](C)C 82542109 343606534 /nfs/dbraw/zinc/60/65/34/343606534.db2.gz QUXMFEXTTNGCCW-VIFPVBQESA-N 1 3 197.282 0.556 10 30 ACEEHO C#CCN1C[C@@H](C[NH3+])C[C@@H]1C 126908549 343799524 /nfs/dbraw/zinc/79/95/24/343799524.db2.gz FAPFNOSJWDGFES-DTWKUNHWSA-N 1 3 152.241 0.289 10 30 ACEEHO C#CCN1C[C@H](C[NH3+])C[C@H]1C 126908748 343799569 /nfs/dbraw/zinc/79/95/69/343799569.db2.gz FAPFNOSJWDGFES-BDAKNGLRSA-N 1 3 152.241 0.289 10 30 ACEEHO CC#CCN1C[C@@H](C[NH3+])C[C@@H]1C 126985354 343801944 /nfs/dbraw/zinc/80/19/44/343801944.db2.gz LGRKLONVJLHUPW-VHSXEESVSA-N 1 3 166.268 0.679 10 30 ACEEHO CC#CCN1C[C@H](C[NH3+])C[C@@H]1C 126985123 343801966 /nfs/dbraw/zinc/80/19/66/343801966.db2.gz LGRKLONVJLHUPW-UWVGGRQHSA-N 1 3 166.268 0.679 10 30 ACEEHO C=CCC[NH2+][C@@H](C)CCN 129013620 343842488 /nfs/dbraw/zinc/84/24/88/343842488.db2.gz SYOSOYIXXBMQIZ-QMMMGPOBSA-N 1 3 142.246 0.889 10 30 ACEEHO C=CCC[NH2+][C@H](C)CCN 129013880 343842631 /nfs/dbraw/zinc/84/26/31/343842631.db2.gz SYOSOYIXXBMQIZ-MRVPVSSYSA-N 1 3 142.246 0.889 10 30 ACEEHO C#CCN(C)CC(C)=C1C[NH2+]C1 129779797 343856902 /nfs/dbraw/zinc/85/69/02/343856902.db2.gz JUYPAVWXZFTKQI-UHFFFAOYSA-N 1 3 164.252 0.471 10 30 ACEEHO C=C[C@@H](N)[C@@H]1CN(C)CCC[N@@H+]1C 132289989 343895963 /nfs/dbraw/zinc/89/59/63/343895963.db2.gz DDUOTFZPKSQAIV-ZJUUUORDSA-N 1 3 183.299 0.136 10 30 ACEEHO C=C[C@@H](N)[C@@H]1CN(C)CCC[N@H+]1C 132289989 343895965 /nfs/dbraw/zinc/89/59/65/343895965.db2.gz DDUOTFZPKSQAIV-ZJUUUORDSA-N 1 3 183.299 0.136 10 30 ACEEHO C=C(CN)C[NH+]1CCCC1 143326625 344018289 /nfs/dbraw/zinc/01/82/89/344018289.db2.gz SFLULQQLEMVERK-UHFFFAOYSA-N 1 3 140.230 0.597 10 30 ACEEHO C=C(C[NH3+])CN1CCCC1 143326625 344018292 /nfs/dbraw/zinc/01/82/92/344018292.db2.gz SFLULQQLEMVERK-UHFFFAOYSA-N 1 3 140.230 0.597 10 30 ACEEHO C=C(C)[C@@H]([NH3+])C[C@H]1CN(C)CCN1C 149430910 344065766 /nfs/dbraw/zinc/06/57/66/344065766.db2.gz PXMKRVOGFGPIRE-QWRGUYRKSA-N 1 3 197.326 0.526 10 30 ACEEHO C=C(C)[C@H]([NH3+])C[C@@H]1CN(C)CCN1C 149430323 344065795 /nfs/dbraw/zinc/06/57/95/344065795.db2.gz PXMKRVOGFGPIRE-GHMZBOCLSA-N 1 3 197.326 0.526 10 30 ACEEHO C=C(C)[C@@H]([NH3+])C[C@@H]1CN(C)CCN1C 149430521 344065812 /nfs/dbraw/zinc/06/58/12/344065812.db2.gz PXMKRVOGFGPIRE-MNOVXSKESA-N 1 3 197.326 0.526 10 30 ACEEHO C=C(C)[C@H]([NH3+])C[C@H]1CN(C)CCN1C 149430708 344066249 /nfs/dbraw/zinc/06/62/49/344066249.db2.gz PXMKRVOGFGPIRE-WDEREUQCSA-N 1 3 197.326 0.526 10 30 ACEEHO C#CCCN1CC[C@@H]([C@@H](C)[NH3+])C1 157392689 344104953 /nfs/dbraw/zinc/10/49/53/344104953.db2.gz VQJAMQWERVFXEA-NXEZZACHSA-N 1 3 166.268 0.679 10 30 ACEEHO C#CCCN1CC[C@@H]([C@H](C)[NH3+])C1 157392533 344105195 /nfs/dbraw/zinc/10/51/95/344105195.db2.gz VQJAMQWERVFXEA-VHSXEESVSA-N 1 3 166.268 0.679 10 30 ACEEHO C#CCCN1CC[C@H]([C@H](C)[NH3+])C1 157392837 344105352 /nfs/dbraw/zinc/10/53/52/344105352.db2.gz VQJAMQWERVFXEA-UWVGGRQHSA-N 1 3 166.268 0.679 10 30 ACEEHO C=CCN[C@H]1CCC[NH2+]CC1 157400385 344105493 /nfs/dbraw/zinc/10/54/93/344105493.db2.gz LVUGITGBORTJRI-VIFPVBQESA-N 1 3 154.257 0.904 10 30 ACEEHO C=CCN[C@@H]1CCC[NH2+]CC1 157400223 344105818 /nfs/dbraw/zinc/10/58/18/344105818.db2.gz LVUGITGBORTJRI-SECBINFHSA-N 1 3 154.257 0.904 10 30 ACEEHO C#C[C@@H](N)C1C[C@@H]2CC[C@H](C1)[N@@H+]2C 160425577 344165833 /nfs/dbraw/zinc/16/58/33/344165833.db2.gz OIOQEDXDUFZOCH-HUAZRZQGSA-N 1 3 178.279 0.820 10 30 ACEEHO C#C[C@@H](N)C1C[C@@H]2CC[C@H](C1)[N@H+]2C 160425577 344165835 /nfs/dbraw/zinc/16/58/35/344165835.db2.gz OIOQEDXDUFZOCH-HUAZRZQGSA-N 1 3 178.279 0.820 10 30 ACEEHO C#CCCC[N@H+]1CCC[C@@H](N)C1 160975352 344182122 /nfs/dbraw/zinc/18/21/22/344182122.db2.gz HACJWASUQOVJTD-SNVBAGLBSA-N 1 3 166.268 0.823 10 30 ACEEHO C#CCCC[N@@H+]1CCC[C@@H](N)C1 160975352 344182123 /nfs/dbraw/zinc/18/21/23/344182123.db2.gz HACJWASUQOVJTD-SNVBAGLBSA-N 1 3 166.268 0.823 10 30 ACEEHO C#CCCCN1C[C@@H]2C[NH2+]C[C@@H]2C1 161102945 344185232 /nfs/dbraw/zinc/18/52/32/344185232.db2.gz PATVFVYKLFDZRU-PHIMTYICSA-N 1 3 178.279 0.551 10 30 ACEEHO C#CCCCN1C[C@H]2C[NH2+]C[C@@H]2C1 161103064 344185293 /nfs/dbraw/zinc/18/52/93/344185293.db2.gz PATVFVYKLFDZRU-GHMZBOCLSA-N 1 3 178.279 0.551 10 30 ACEEHO C#CCN1C[C@H]2[C@@H]([NH3+])CCC[C@H]2C1 163668425 344226617 /nfs/dbraw/zinc/22/66/17/344226617.db2.gz UZLCGHSQTKYHHV-AXFHLTTASA-N 1 3 178.279 0.679 10 30 ACEEHO C#C[C@H](C)N[C@H]1CCC[C@H]([NH3+])C1 166354548 344280258 /nfs/dbraw/zinc/28/02/58/344280258.db2.gz IVDXDOHZGWVCFV-GUBZILKMSA-N 1 3 166.268 0.868 10 30 ACEEHO C#C[C@H](C)N[C@@H]1CC[C@H]([NH3+])C1 166459253 344282446 /nfs/dbraw/zinc/28/24/46/344282446.db2.gz ISBIAHWBXSXJQL-XHNCKOQMSA-N 1 3 152.241 0.478 10 30 ACEEHO C#C[C@H](C)N[C@H]1CC[C@H]([NH3+])C1 166459478 344282561 /nfs/dbraw/zinc/28/25/61/344282561.db2.gz ISBIAHWBXSXJQL-CIUDSAMLSA-N 1 3 152.241 0.478 10 30 ACEEHO C=C(C)CNC1CC([NH3+])C1 167484292 344306479 /nfs/dbraw/zinc/30/64/79/344306479.db2.gz ADMNZFATJZUIFJ-UHFFFAOYSA-N 1 3 140.230 0.642 10 30 ACEEHO C#C[C@H](C)N1CC[C@H](C)[C@@H](C[NH3+])C1 167675152 344310956 /nfs/dbraw/zinc/31/09/56/344310956.db2.gz SXVXNFASWQEEFH-DCAQKATOSA-N 1 3 180.295 0.925 10 30 ACEEHO CC#CCN[C@H]1CCC[C@H]([NH3+])C1 167683233 344310994 /nfs/dbraw/zinc/31/09/94/344310994.db2.gz GUNUVGQGMAIRIT-UWVGGRQHSA-N 1 3 166.268 0.869 10 30 ACEEHO CC#CCN[C@@H]1CCC[C@H]([NH3+])C1 167683121 344311065 /nfs/dbraw/zinc/31/10/65/344311065.db2.gz GUNUVGQGMAIRIT-VHSXEESVSA-N 1 3 166.268 0.869 10 30 ACEEHO C#C[C@H](C)N1CC[C@@H](C)[C@@H](C[NH3+])C1 167675046 344311127 /nfs/dbraw/zinc/31/11/27/344311127.db2.gz SXVXNFASWQEEFH-VWYCJHECSA-N 1 3 180.295 0.925 10 30 ACEEHO CC#CCN[C@@H]1CCC[C@@H]([NH3+])C1 167683336 344311148 /nfs/dbraw/zinc/31/11/48/344311148.db2.gz GUNUVGQGMAIRIT-NXEZZACHSA-N 1 3 166.268 0.869 10 30 ACEEHO CC#CCN[C@H]1CCC[C@@H]([NH3+])C1 167683445 344311200 /nfs/dbraw/zinc/31/12/00/344311200.db2.gz GUNUVGQGMAIRIT-ZJUUUORDSA-N 1 3 166.268 0.869 10 30 ACEEHO CC#CCN[C@@H]1CCC[C@@H]1C[NH3+] 167689332 344311552 /nfs/dbraw/zinc/31/15/52/344311552.db2.gz TVULIQRGUQSHMJ-NXEZZACHSA-N 1 3 166.268 0.727 10 30 ACEEHO CC#CCN[C@H]1CCC[C@@H]1C[NH3+] 167689445 344311639 /nfs/dbraw/zinc/31/16/39/344311639.db2.gz TVULIQRGUQSHMJ-ZJUUUORDSA-N 1 3 166.268 0.727 10 30 ACEEHO CC#CCN[C@H]1CCC[C@H]1C[NH3+] 167689637 344311667 /nfs/dbraw/zinc/31/16/67/344311667.db2.gz TVULIQRGUQSHMJ-UWVGGRQHSA-N 1 3 166.268 0.727 10 30 ACEEHO CC#CCN[C@@H]1CCC[C@H]1C[NH3+] 167689531 344311684 /nfs/dbraw/zinc/31/16/84/344311684.db2.gz TVULIQRGUQSHMJ-VHSXEESVSA-N 1 3 166.268 0.727 10 30 ACEEHO C=C[C@H](C)N1CC[C@@H](C[NH3+])C1 226179458 344493711 /nfs/dbraw/zinc/49/37/11/344493711.db2.gz CSGWGDYKDSJCBI-IUCAKERBSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C[C@@H](C)N1CC[C@@H](C[NH3+])C1 226179449 344493891 /nfs/dbraw/zinc/49/38/91/344493891.db2.gz CSGWGDYKDSJCBI-BDAKNGLRSA-N 1 3 154.257 0.842 10 30 ACEEHO C#CCCN1CC[C@@H]([NH3+])[C@@H](C)C1 226425228 344502743 /nfs/dbraw/zinc/50/27/43/344502743.db2.gz XDIVRSNJONMGTF-VHSXEESVSA-N 1 3 166.268 0.679 10 30 ACEEHO C#C[C@H](N)C1C[C@@H]2CC[C@H](C1)[N@@H+]2C 227130539 344523611 /nfs/dbraw/zinc/52/36/11/344523611.db2.gz OIOQEDXDUFZOCH-GYIHNLGQSA-N 1 3 178.279 0.820 10 30 ACEEHO C#C[C@H](N)C1C[C@@H]2CC[C@H](C1)[N@H+]2C 227130539 344523613 /nfs/dbraw/zinc/52/36/13/344523613.db2.gz OIOQEDXDUFZOCH-GYIHNLGQSA-N 1 3 178.279 0.820 10 30 ACEEHO C=C[C@@H](N)[C@H]1CN(C)CCC[N@@H+]1C 227685587 344544771 /nfs/dbraw/zinc/54/47/71/344544771.db2.gz DDUOTFZPKSQAIV-NXEZZACHSA-N 1 3 183.299 0.136 10 30 ACEEHO C=C[C@@H](N)[C@H]1CN(C)CCC[N@H+]1C 227685587 344544775 /nfs/dbraw/zinc/54/47/75/344544775.db2.gz DDUOTFZPKSQAIV-NXEZZACHSA-N 1 3 183.299 0.136 10 30 ACEEHO C=C[C@H](N)[C@H]1CN(C)CCC[N@@H+]1C 227685594 344544798 /nfs/dbraw/zinc/54/47/98/344544798.db2.gz DDUOTFZPKSQAIV-VHSXEESVSA-N 1 3 183.299 0.136 10 30 ACEEHO C=C[C@H](N)[C@H]1CN(C)CCC[N@H+]1C 227685594 344544800 /nfs/dbraw/zinc/54/48/00/344544800.db2.gz DDUOTFZPKSQAIV-VHSXEESVSA-N 1 3 183.299 0.136 10 30 ACEEHO C=C[C@H](N)[C@@H]1CN(C)CCC[N@@H+]1C 227685581 344544973 /nfs/dbraw/zinc/54/49/73/344544973.db2.gz DDUOTFZPKSQAIV-UWVGGRQHSA-N 1 3 183.299 0.136 10 30 ACEEHO C=C[C@H](N)[C@@H]1CN(C)CCC[N@H+]1C 227685581 344544975 /nfs/dbraw/zinc/54/49/75/344544975.db2.gz DDUOTFZPKSQAIV-UWVGGRQHSA-N 1 3 183.299 0.136 10 30 ACEEHO C#CCCCN1C[C@@H]2C[NH2+]C[C@@H]2[C@@H]1C 227904045 344549811 /nfs/dbraw/zinc/54/98/11/344549811.db2.gz DHXJIVWILPJOKG-SDDRHHMPSA-N 1 3 192.306 0.940 10 30 ACEEHO C#CCN1C[C@H]2[C@H]([NH3+])CCC[C@H]2C1 228477203 344562590 /nfs/dbraw/zinc/56/25/90/344562590.db2.gz UZLCGHSQTKYHHV-HBNTYKKESA-N 1 3 178.279 0.679 10 30 ACEEHO C#CCCN1C[C@@H]2C[NH2+]C[C@@H]2[C@@H]1C 228605824 344564533 /nfs/dbraw/zinc/56/45/33/344564533.db2.gz CCCVNXROWBBKMQ-GARJFASQSA-N 1 3 178.279 0.549 10 30 ACEEHO C#CC[C@@H](C)NC1CC([NH3+])C1 228896929 344573822 /nfs/dbraw/zinc/57/38/22/344573822.db2.gz DRXXMMNMTQHFIS-AFPNSQJFSA-N 1 3 152.241 0.478 10 30 ACEEHO C#CC[C@H](C)NC1CC([NH3+])C1 228896922 344574016 /nfs/dbraw/zinc/57/40/16/344574016.db2.gz DRXXMMNMTQHFIS-UEJVZZJDSA-N 1 3 152.241 0.478 10 30 ACEEHO C=CC[C@@H](C)N1CC[C@@H]([NH3+])C1 228923042 344575393 /nfs/dbraw/zinc/57/53/93/344575393.db2.gz MFBXBZXWLBAMIR-RKDXNWHRSA-N 1 3 154.257 0.984 10 30 ACEEHO C=CC[C@H](C)N1CC[C@@H]([NH3+])C1 228923025 344575712 /nfs/dbraw/zinc/57/57/12/344575712.db2.gz MFBXBZXWLBAMIR-DTWKUNHWSA-N 1 3 154.257 0.984 10 30 ACEEHO C#CC[C@H](C)N1CCC([NH3+])CC1 228969670 344577806 /nfs/dbraw/zinc/57/78/06/344577806.db2.gz VRHFFKXYMMMJBG-VIFPVBQESA-N 1 3 166.268 0.821 10 30 ACEEHO C#CC[C@@H](C)N1CCC([NH3+])CC1 228969681 344577988 /nfs/dbraw/zinc/57/79/88/344577988.db2.gz VRHFFKXYMMMJBG-SECBINFHSA-N 1 3 166.268 0.821 10 30 ACEEHO C#C[C@H](C)N[C@H]1CCC[C@@H]([NH3+])C1 229134842 344583112 /nfs/dbraw/zinc/58/31/12/344583112.db2.gz IVDXDOHZGWVCFV-AEJSXWLSSA-N 1 3 166.268 0.868 10 30 ACEEHO C#C[C@H](C)N[C@@H]1CCC[C@@H]([NH3+])C1 229134818 344583133 /nfs/dbraw/zinc/58/31/33/344583133.db2.gz IVDXDOHZGWVCFV-IVZWLZJFSA-N 1 3 166.268 0.868 10 30 ACEEHO C#C[C@H](C)N[C@@H]1CC[C@@H]([NH3+])C1 229139113 344583674 /nfs/dbraw/zinc/58/36/74/344583674.db2.gz ISBIAHWBXSXJQL-DJLDLDEBSA-N 1 3 152.241 0.478 10 30 ACEEHO C#C[C@H](C)N[C@H]1CC[C@@H]([NH3+])C1 229139138 344583717 /nfs/dbraw/zinc/58/37/17/344583717.db2.gz ISBIAHWBXSXJQL-YIZRAAEISA-N 1 3 152.241 0.478 10 30 ACEEHO C=C[C@@H](C)NC1CC[NH2+]CC1 229326507 344591834 /nfs/dbraw/zinc/59/18/34/344591834.db2.gz LIXJGFFNZMOKJL-MRVPVSSYSA-N 1 3 154.257 0.903 10 30 ACEEHO C=C[C@@H](C)[NH2+]C1CCNCC1 229326507 344591836 /nfs/dbraw/zinc/59/18/36/344591836.db2.gz LIXJGFFNZMOKJL-MRVPVSSYSA-N 1 3 154.257 0.903 10 30 ACEEHO C=C[C@H](C)NC1CC([NH3+])C1 229326898 344591855 /nfs/dbraw/zinc/59/18/55/344591855.db2.gz LSSFANRILQCNII-KKMMWDRVSA-N 1 3 140.230 0.640 10 30 ACEEHO C=C[C@@H](C)NC1CC([NH3+])C1 229326889 344591903 /nfs/dbraw/zinc/59/19/03/344591903.db2.gz LSSFANRILQCNII-JECWYVHBSA-N 1 3 140.230 0.640 10 30 ACEEHO C=C[C@H](C)NC1CC[NH2+]CC1 229326516 344591918 /nfs/dbraw/zinc/59/19/18/344591918.db2.gz LIXJGFFNZMOKJL-QMMMGPOBSA-N 1 3 154.257 0.903 10 30 ACEEHO C=C[C@H](C)[NH2+]C1CCNCC1 229326516 344591921 /nfs/dbraw/zinc/59/19/21/344591921.db2.gz LIXJGFFNZMOKJL-QMMMGPOBSA-N 1 3 154.257 0.903 10 30 ACEEHO C#C[C@H](C)N1CC[C@@H](C[NH3+])C1 229559503 344603714 /nfs/dbraw/zinc/60/37/14/344603714.db2.gz JZNGSBAKRRABIZ-IUCAKERBSA-N 1 3 152.241 0.289 10 30 ACEEHO C#C[C@@H](C)N1CC[C@@H](C[NH3+])C1 229559510 344603658 /nfs/dbraw/zinc/60/36/58/344603658.db2.gz JZNGSBAKRRABIZ-BDAKNGLRSA-N 1 3 152.241 0.289 10 30 ACEEHO C#C[C@@H](CC)N1CC[C@@H](C[NH3+])C1 229559529 344603803 /nfs/dbraw/zinc/60/38/03/344603803.db2.gz WXGBBZHYFYEVFR-UWVGGRQHSA-N 1 3 166.268 0.679 10 30 ACEEHO C#C[C@H](CC)N1CC[C@@H](C[NH3+])C1 229559522 344603925 /nfs/dbraw/zinc/60/39/25/344603925.db2.gz WXGBBZHYFYEVFR-VHSXEESVSA-N 1 3 166.268 0.679 10 30 ACEEHO C#C[C@@H](C)[N@@H+]1CCC[C@@H]1CN 229563750 344604389 /nfs/dbraw/zinc/60/43/89/344604389.db2.gz XVPATKYUBAOMAB-RKDXNWHRSA-N 1 3 152.241 0.431 10 30 ACEEHO C#C[C@@H](C)[N@H+]1CCC[C@@H]1CN 229563750 344604391 /nfs/dbraw/zinc/60/43/91/344604391.db2.gz XVPATKYUBAOMAB-RKDXNWHRSA-N 1 3 152.241 0.431 10 30 ACEEHO C#C[C@H](C)N1C[C@@H](C[NH3+])C[C@@H]1C 229564117 344604481 /nfs/dbraw/zinc/60/44/81/344604481.db2.gz MLXGGPHTTDIBBA-LPEHRKFASA-N 1 3 166.268 0.677 10 30 ACEEHO C#C[C@H](C)N1CC[C@H]([C@@H](C)[NH3+])C1 229564343 344604823 /nfs/dbraw/zinc/60/48/23/344604823.db2.gz BSSMPUFOCOOQLW-AEJSXWLSSA-N 1 3 166.268 0.677 10 30 ACEEHO C#C[C@H](C)N1CC[C@@H]([C@@H](C)[NH3+])C1 229564328 344604866 /nfs/dbraw/zinc/60/48/66/344604866.db2.gz BSSMPUFOCOOQLW-IVZWLZJFSA-N 1 3 166.268 0.677 10 30 ACEEHO C#C[C@H](C)N1CC[C@@H]([C@H](C)[NH3+])C1 229564337 344605096 /nfs/dbraw/zinc/60/50/96/344605096.db2.gz BSSMPUFOCOOQLW-LPEHRKFASA-N 1 3 166.268 0.677 10 30 ACEEHO C#C[C@H](C)N1CC[C@H]([C@H](C)[NH3+])C1 229564350 344605144 /nfs/dbraw/zinc/60/51/44/344605144.db2.gz BSSMPUFOCOOQLW-GUBZILKMSA-N 1 3 166.268 0.677 10 30 ACEEHO C=C(CN)C[N@H+]1CCC[C@H]1C 231584777 344654858 /nfs/dbraw/zinc/65/48/58/344654858.db2.gz USXFKZIHZJLSMF-SECBINFHSA-N 1 3 154.257 0.986 10 30 ACEEHO C=C(CN)C[N@@H+]1CCC[C@H]1C 231584777 344654860 /nfs/dbraw/zinc/65/48/60/344654860.db2.gz USXFKZIHZJLSMF-SECBINFHSA-N 1 3 154.257 0.986 10 30 ACEEHO C=C(C[NH3+])CN1CCCCC1 231589658 344654897 /nfs/dbraw/zinc/65/48/97/344654897.db2.gz UYGAIKVEQAPQMS-UHFFFAOYSA-N 1 3 154.257 0.987 10 30 ACEEHO C=C(CN)C[NH+]1CCCCC1 231589658 344654899 /nfs/dbraw/zinc/65/48/99/344654899.db2.gz UYGAIKVEQAPQMS-UHFFFAOYSA-N 1 3 154.257 0.987 10 30 ACEEHO C=C(CN)C[N@H+]1C[C@H]2[C@H](O)CC[C@H]2C1 231621739 344654931 /nfs/dbraw/zinc/65/49/31/344654931.db2.gz WWPPOCCJWAPQLL-HBNTYKKESA-N 1 3 196.294 0.204 10 30 ACEEHO C=C(C[NH3+])CN1C[C@H]2[C@H](O)CC[C@H]2C1 231621739 344654935 /nfs/dbraw/zinc/65/49/35/344654935.db2.gz WWPPOCCJWAPQLL-HBNTYKKESA-N 1 3 196.294 0.204 10 30 ACEEHO C=C(C[NH3+])CN1C[C@H](C)N(C)[C@H](C)C1 231622952 344654941 /nfs/dbraw/zinc/65/49/41/344654941.db2.gz PMAUMWGOGXULMX-PHIMTYICSA-N 1 3 197.326 0.526 10 30 ACEEHO C=C(CN)C[N@H+]1CC[C@H](C)C1 231601991 344655076 /nfs/dbraw/zinc/65/50/76/344655076.db2.gz XUSCTZIJKSUHAH-QMMMGPOBSA-N 1 3 154.257 0.843 10 30 ACEEHO C=C(CN)C[N@@H+]1CC[C@H](C)C1 231601991 344655079 /nfs/dbraw/zinc/65/50/79/344655079.db2.gz XUSCTZIJKSUHAH-QMMMGPOBSA-N 1 3 154.257 0.843 10 30 ACEEHO C=C(C[NH3+])CN1CC[C@H](C)C1 231601991 344655081 /nfs/dbraw/zinc/65/50/81/344655081.db2.gz XUSCTZIJKSUHAH-QMMMGPOBSA-N 1 3 154.257 0.843 10 30 ACEEHO C=C(C[NH3+])CN(CC)CC 231586325 344655095 /nfs/dbraw/zinc/65/50/95/344655095.db2.gz FCVWORSLANDZNK-UHFFFAOYSA-N 1 3 142.246 0.843 10 30 ACEEHO C=C(CN)C[NH+](CC)CC 231586325 344655097 /nfs/dbraw/zinc/65/50/97/344655097.db2.gz FCVWORSLANDZNK-UHFFFAOYSA-N 1 3 142.246 0.843 10 30 ACEEHO C=C(C[NH3+])CN1CCN(C)C(C)(C)C1 231617180 344655195 /nfs/dbraw/zinc/65/51/95/344655195.db2.gz UTMAWUSJCXWRJT-UHFFFAOYSA-N 1 3 197.326 0.527 10 30 ACEEHO C=C(CN)C[N@H+]1CC[C@@H](C)C1 231601979 344655223 /nfs/dbraw/zinc/65/52/23/344655223.db2.gz XUSCTZIJKSUHAH-MRVPVSSYSA-N 1 3 154.257 0.843 10 30 ACEEHO C=C(CN)C[N@@H+]1CC[C@@H](C)C1 231601979 344655225 /nfs/dbraw/zinc/65/52/25/344655225.db2.gz XUSCTZIJKSUHAH-MRVPVSSYSA-N 1 3 154.257 0.843 10 30 ACEEHO C=C(C[NH3+])CN1CC[C@@H](C)C1 231601979 344655227 /nfs/dbraw/zinc/65/52/27/344655227.db2.gz XUSCTZIJKSUHAH-MRVPVSSYSA-N 1 3 154.257 0.843 10 30 ACEEHO C=C(CN)C[N@H+]1CCC[C@@H]1C 231584764 344655261 /nfs/dbraw/zinc/65/52/61/344655261.db2.gz USXFKZIHZJLSMF-VIFPVBQESA-N 1 3 154.257 0.986 10 30 ACEEHO C=C(CN)C[N@@H+]1CCC[C@@H]1C 231584764 344655263 /nfs/dbraw/zinc/65/52/63/344655263.db2.gz USXFKZIHZJLSMF-VIFPVBQESA-N 1 3 154.257 0.986 10 30 ACEEHO CC#CCC[N@@H+]1C[C@H](C)[C@@H](N)C1 232450758 344676900 /nfs/dbraw/zinc/67/69/00/344676900.db2.gz DIAUSBIJNQIPHX-UWVGGRQHSA-N 1 3 166.268 0.679 10 30 ACEEHO CC#CCC[N@H+]1C[C@H](C)[C@@H](N)C1 232450758 344676903 /nfs/dbraw/zinc/67/69/03/344676903.db2.gz DIAUSBIJNQIPHX-UWVGGRQHSA-N 1 3 166.268 0.679 10 30 ACEEHO CC#CCC[N@@H+]1C[C@@H](C)[C@@H](N)C1 232450662 344677019 /nfs/dbraw/zinc/67/70/19/344677019.db2.gz DIAUSBIJNQIPHX-ZJUUUORDSA-N 1 3 166.268 0.679 10 30 ACEEHO CC#CCC[N@H+]1C[C@@H](C)[C@@H](N)C1 232450662 344677021 /nfs/dbraw/zinc/67/70/21/344677021.db2.gz DIAUSBIJNQIPHX-ZJUUUORDSA-N 1 3 166.268 0.679 10 30 ACEEHO C=C(C)C[N@H+]1C[C@H](C)[C@@H](N)C1 235578627 344756855 /nfs/dbraw/zinc/75/68/55/344756855.db2.gz MOBXLICSIAEPOY-IUCAKERBSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(C)C[N@@H+]1C[C@H](C)[C@@H](N)C1 235578627 344756857 /nfs/dbraw/zinc/75/68/57/344756857.db2.gz MOBXLICSIAEPOY-IUCAKERBSA-N 1 3 154.257 0.842 10 30 ACEEHO C#CCN(C)[C@@H]1CCC[C@H]1C[NH3+] 250354346 344832194 /nfs/dbraw/zinc/83/21/94/344832194.db2.gz BIYUHSVFBQGEOB-VHSXEESVSA-N 1 3 166.268 0.679 10 30 ACEEHO C#CCN(C)[C@H]1CCC[C@H]1C[NH3+] 250354345 344832260 /nfs/dbraw/zinc/83/22/60/344832260.db2.gz BIYUHSVFBQGEOB-UWVGGRQHSA-N 1 3 166.268 0.679 10 30 ACEEHO CC#CCN1C[C@H](C[NH3+])C[C@H]1C 250521429 344835942 /nfs/dbraw/zinc/83/59/42/344835942.db2.gz LGRKLONVJLHUPW-ZJUUUORDSA-N 1 3 166.268 0.679 10 30 ACEEHO C=C[C@H]([NH3+])[C@@H]1CN2CCC[C@H]2CO1 252548810 344901074 /nfs/dbraw/zinc/90/10/74/344901074.db2.gz MXFRRICJBCJMDQ-GUBZILKMSA-N 1 3 182.267 0.363 10 30 ACEEHO C=C[C@H]([NH3+])[C@H]1CN2CCC[C@H]2CO1 252548812 344901395 /nfs/dbraw/zinc/90/13/95/344901395.db2.gz MXFRRICJBCJMDQ-LPEHRKFASA-N 1 3 182.267 0.363 10 30 ACEEHO C#CCCN1C[C@@H]2C[NH2+]C[C@H]2[C@@H]1C 252551978 344901739 /nfs/dbraw/zinc/90/17/39/344901739.db2.gz CCCVNXROWBBKMQ-DCAQKATOSA-N 1 3 178.279 0.549 10 30 ACEEHO C#CCCN1C[C@@H]2C[NH2+]C[C@@H]2[C@H]1C 252551979 344901774 /nfs/dbraw/zinc/90/17/74/344901774.db2.gz CCCVNXROWBBKMQ-OUAUKWLOSA-N 1 3 178.279 0.549 10 30 ACEEHO C#CCCN1C[C@@H]2C[NH2+]C[C@H]2[C@H]1C 252551980 344901925 /nfs/dbraw/zinc/90/19/25/344901925.db2.gz CCCVNXROWBBKMQ-VWYCJHECSA-N 1 3 178.279 0.549 10 30 ACEEHO C#CCCCN1C[C@@H]2C[NH2+]C[C@H]2[C@@H]1C 252748304 344912396 /nfs/dbraw/zinc/91/23/96/344912396.db2.gz DHXJIVWILPJOKG-SRVKXCTJSA-N 1 3 192.306 0.940 10 30 ACEEHO C#CCCCN1C[C@@H]2C[NH2+]C[C@@H]2[C@H]1C 252748303 344912419 /nfs/dbraw/zinc/91/24/19/344912419.db2.gz DHXJIVWILPJOKG-GRYCIOLGSA-N 1 3 192.306 0.940 10 30 ACEEHO C#CCCCN1C[C@@H]2C[NH2+]C[C@H]2[C@H]1C 252748305 344912627 /nfs/dbraw/zinc/91/26/27/344912627.db2.gz DHXJIVWILPJOKG-WOPDTQHZSA-N 1 3 192.306 0.940 10 30 ACEEHO C#C[C@@H](C)N1CC[C@H](C[NH3+])C1 252942691 344920592 /nfs/dbraw/zinc/92/05/92/344920592.db2.gz JZNGSBAKRRABIZ-RKDXNWHRSA-N 1 3 152.241 0.289 10 30 ACEEHO C#C[C@H](C)N1CC[C@H](C[NH3+])C1 252942690 344920781 /nfs/dbraw/zinc/92/07/81/344920781.db2.gz JZNGSBAKRRABIZ-DTWKUNHWSA-N 1 3 152.241 0.289 10 30 ACEEHO C#C[C@H](C)N1C[C@@H](C[NH3+])C[C@H]1C 252946240 344921003 /nfs/dbraw/zinc/92/10/03/344921003.db2.gz MLXGGPHTTDIBBA-IVZWLZJFSA-N 1 3 166.268 0.677 10 30 ACEEHO C#C[C@H](C)N1C[C@H](C[NH3+])C[C@H]1C 252946236 344921239 /nfs/dbraw/zinc/92/12/39/344921239.db2.gz MLXGGPHTTDIBBA-AEJSXWLSSA-N 1 3 166.268 0.677 10 30 ACEEHO C#C[C@H](C)N1C[C@H](C[NH3+])C[C@@H]1C 252946238 344921303 /nfs/dbraw/zinc/92/13/03/344921303.db2.gz MLXGGPHTTDIBBA-GUBZILKMSA-N 1 3 166.268 0.677 10 30 ACEEHO C#C[C@@H](CC)N1CC[C@H](C[NH3+])C1 252965236 344923010 /nfs/dbraw/zinc/92/30/10/344923010.db2.gz WXGBBZHYFYEVFR-ZJUUUORDSA-N 1 3 166.268 0.679 10 30 ACEEHO C#C[C@@H](C)[N@@H+]1CCC[C@H]1CN 252966991 344923106 /nfs/dbraw/zinc/92/31/06/344923106.db2.gz XVPATKYUBAOMAB-BDAKNGLRSA-N 1 3 152.241 0.431 10 30 ACEEHO C#C[C@@H](C)[N@H+]1CCC[C@H]1CN 252966991 344923109 /nfs/dbraw/zinc/92/31/09/344923109.db2.gz XVPATKYUBAOMAB-BDAKNGLRSA-N 1 3 152.241 0.431 10 30 ACEEHO C#C[C@H](C)[N@@H+]1CCC[C@H]1CN 252966992 344923240 /nfs/dbraw/zinc/92/32/40/344923240.db2.gz XVPATKYUBAOMAB-IUCAKERBSA-N 1 3 152.241 0.431 10 30 ACEEHO C#C[C@H](C)[N@H+]1CCC[C@H]1CN 252966992 344923242 /nfs/dbraw/zinc/92/32/42/344923242.db2.gz XVPATKYUBAOMAB-IUCAKERBSA-N 1 3 152.241 0.431 10 30 ACEEHO C#C[C@H](C)N1CC[C@H](C)[C@H](C[NH3+])C1 253196576 344930971 /nfs/dbraw/zinc/93/09/71/344930971.db2.gz SXVXNFASWQEEFH-GARJFASQSA-N 1 3 180.295 0.925 10 30 ACEEHO C#C[C@H](C)N1CC[C@@H](C)[C@H](C[NH3+])C1 253196577 344931125 /nfs/dbraw/zinc/93/11/25/344931125.db2.gz SXVXNFASWQEEFH-OUAUKWLOSA-N 1 3 180.295 0.925 10 30 ACEEHO C=C(CN)C[N@H+]1C[C@H]2[C@@H](O)CC[C@H]2C1 299967392 344961429 /nfs/dbraw/zinc/96/14/29/344961429.db2.gz WWPPOCCJWAPQLL-AXFHLTTASA-N 1 3 196.294 0.204 10 30 ACEEHO C=C(CN)C[N@@H+]1C[C@H]2[C@@H](O)CC[C@H]2C1 299967392 344961433 /nfs/dbraw/zinc/96/14/33/344961433.db2.gz WWPPOCCJWAPQLL-AXFHLTTASA-N 1 3 196.294 0.204 10 30 ACEEHO C=C(C[NH3+])CN1C[C@H]2[C@@H](O)CC[C@H]2C1 299967392 344961435 /nfs/dbraw/zinc/96/14/35/344961435.db2.gz WWPPOCCJWAPQLL-AXFHLTTASA-N 1 3 196.294 0.204 10 30 ACEEHO C=C(CN)C[N@@H+]1C[C@@H]2CC[C@@H](O)[C@H]2C1 299967396 344961585 /nfs/dbraw/zinc/96/15/85/344961585.db2.gz WWPPOCCJWAPQLL-GARJFASQSA-N 1 3 196.294 0.204 10 30 ACEEHO C=C(CN)C[N@H+]1C[C@@H]2CC[C@@H](O)[C@H]2C1 299967396 344961586 /nfs/dbraw/zinc/96/15/86/344961586.db2.gz WWPPOCCJWAPQLL-GARJFASQSA-N 1 3 196.294 0.204 10 30 ACEEHO C=C(C[NH3+])CN1C[C@@H]2CC[C@@H](O)[C@H]2C1 299967396 344961588 /nfs/dbraw/zinc/96/15/88/344961588.db2.gz WWPPOCCJWAPQLL-GARJFASQSA-N 1 3 196.294 0.204 10 30 ACEEHO C=C(CN)C[N@@H+]1C[C@@H]2CC[C@H](O)[C@H]2C1 299967394 344961656 /nfs/dbraw/zinc/96/16/56/344961656.db2.gz WWPPOCCJWAPQLL-DCAQKATOSA-N 1 3 196.294 0.204 10 30 ACEEHO C=C(CN)C[N@H+]1C[C@@H]2CC[C@H](O)[C@H]2C1 299967394 344961657 /nfs/dbraw/zinc/96/16/57/344961657.db2.gz WWPPOCCJWAPQLL-DCAQKATOSA-N 1 3 196.294 0.204 10 30 ACEEHO C=C(C[NH3+])CN1C[C@@H]2CC[C@H](O)[C@H]2C1 299967394 344961658 /nfs/dbraw/zinc/96/16/58/344961658.db2.gz WWPPOCCJWAPQLL-DCAQKATOSA-N 1 3 196.294 0.204 10 30 ACEEHO CC#CCC[N@@H+]1C[C@H](C)[C@H](N)C1 300047408 344966336 /nfs/dbraw/zinc/96/63/36/344966336.db2.gz DIAUSBIJNQIPHX-VHSXEESVSA-N 1 3 166.268 0.679 10 30 ACEEHO CC#CCC[N@H+]1C[C@H](C)[C@H](N)C1 300047408 344966338 /nfs/dbraw/zinc/96/63/38/344966338.db2.gz DIAUSBIJNQIPHX-VHSXEESVSA-N 1 3 166.268 0.679 10 30 ACEEHO CC#CCC[N@H+]1C[C@@H](N)[C@H](C)C1 300047407 344966356 /nfs/dbraw/zinc/96/63/56/344966356.db2.gz DIAUSBIJNQIPHX-NXEZZACHSA-N 1 3 166.268 0.679 10 30 ACEEHO CC#CCC[N@@H+]1C[C@@H](N)[C@H](C)C1 300047407 344966359 /nfs/dbraw/zinc/96/63/59/344966359.db2.gz DIAUSBIJNQIPHX-NXEZZACHSA-N 1 3 166.268 0.679 10 30 ACEEHO C=C(C)C[N@@H+]1C[C@@H](N)[C@H](C)C1 300048777 344967180 /nfs/dbraw/zinc/96/71/80/344967180.db2.gz MOBXLICSIAEPOY-RKDXNWHRSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(C)C[N@H+]1C[C@@H](N)[C@H](C)C1 300048777 344967182 /nfs/dbraw/zinc/96/71/82/344967182.db2.gz MOBXLICSIAEPOY-RKDXNWHRSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(C)C[N@H+]1C[C@H](C)[C@H](N)C1 300048776 344967212 /nfs/dbraw/zinc/96/72/12/344967212.db2.gz MOBXLICSIAEPOY-DTWKUNHWSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(C)C[N@@H+]1C[C@H](C)[C@H](N)C1 300048776 344967214 /nfs/dbraw/zinc/96/72/14/344967214.db2.gz MOBXLICSIAEPOY-DTWKUNHWSA-N 1 3 154.257 0.842 10 30 ACEEHO C#C[C@H]([NH2+][C@H]1CCCNC1)C(C)C 300955910 345018165 /nfs/dbraw/zinc/01/81/65/345018165.db2.gz QGXRGJSSVQLTGD-QWRGUYRKSA-N 1 3 180.295 0.986 10 30 ACEEHO C#C[C@H]([NH2+][C@@H]1CCCNC1)C(C)C 300955909 345018277 /nfs/dbraw/zinc/01/82/77/345018277.db2.gz QGXRGJSSVQLTGD-MNOVXSKESA-N 1 3 180.295 0.986 10 30 ACEEHO C#C[C@@H]([NH2+][C@H]1CCCNC1)C(C)C 300955911 345018439 /nfs/dbraw/zinc/01/84/39/345018439.db2.gz QGXRGJSSVQLTGD-WDEREUQCSA-N 1 3 180.295 0.986 10 30 ACEEHO C=C[C@@H](C)[N@@H+]1CCCO[C@H](CN)C1 306178154 345068837 /nfs/dbraw/zinc/06/88/37/345068837.db2.gz PFKJDUHRCLIKSM-NXEZZACHSA-N 1 3 184.283 0.611 10 30 ACEEHO C=C[C@@H](C)[N@H+]1CCCO[C@H](CN)C1 306178154 345068839 /nfs/dbraw/zinc/06/88/39/345068839.db2.gz PFKJDUHRCLIKSM-NXEZZACHSA-N 1 3 184.283 0.611 10 30 ACEEHO C=C[C@H](C)[N@@H+]1CCCO[C@@H](CN)C1 306178156 345068870 /nfs/dbraw/zinc/06/88/70/345068870.db2.gz PFKJDUHRCLIKSM-UWVGGRQHSA-N 1 3 184.283 0.611 10 30 ACEEHO C=C[C@H](C)[N@H+]1CCCO[C@@H](CN)C1 306178156 345068873 /nfs/dbraw/zinc/06/88/73/345068873.db2.gz PFKJDUHRCLIKSM-UWVGGRQHSA-N 1 3 184.283 0.611 10 30 ACEEHO C=C[C@@H](C)[N@@H+]1CCCO[C@@H](CN)C1 306178160 345068953 /nfs/dbraw/zinc/06/89/53/345068953.db2.gz PFKJDUHRCLIKSM-ZJUUUORDSA-N 1 3 184.283 0.611 10 30 ACEEHO C=C[C@H](C)[N@@H+]1CCCO[C@H](CN)C1 306178158 345069119 /nfs/dbraw/zinc/06/91/19/345069119.db2.gz PFKJDUHRCLIKSM-VHSXEESVSA-N 1 3 184.283 0.611 10 30 ACEEHO C=C[C@H](C)[N@H+]1CCCO[C@H](CN)C1 306178158 345069121 /nfs/dbraw/zinc/06/91/21/345069121.db2.gz PFKJDUHRCLIKSM-VHSXEESVSA-N 1 3 184.283 0.611 10 30 ACEEHO C#CCN1C[C@H]2[C@H]([NH3+])CC[C@H]2C1 306191014 345080650 /nfs/dbraw/zinc/08/06/50/345080650.db2.gz HDIOZHSNJNQROU-IVZWLZJFSA-N 1 3 164.252 0.289 10 30 ACEEHO C#CCN1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 306191013 345080764 /nfs/dbraw/zinc/08/07/64/345080764.db2.gz HDIOZHSNJNQROU-GUBZILKMSA-N 1 3 164.252 0.289 10 30 ACEEHO C#CCN1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 306191015 345080871 /nfs/dbraw/zinc/08/08/71/345080871.db2.gz HDIOZHSNJNQROU-LPEHRKFASA-N 1 3 164.252 0.289 10 30 ACEEHO C#CCN1C[C@H]2[C@@H]([NH3+])CC[C@H]2C1 306191012 345080947 /nfs/dbraw/zinc/08/09/47/345080947.db2.gz HDIOZHSNJNQROU-AEJSXWLSSA-N 1 3 164.252 0.289 10 30 ACEEHO C#CCN(C)[C@@H]1CC12CC[NH2+]CC2 306215059 345105631 /nfs/dbraw/zinc/10/56/31/345105631.db2.gz HNEJLOTZGKYORF-SNVBAGLBSA-N 1 3 178.279 0.694 10 30 ACEEHO C=C(C)[C@@H]([NH3+])CN1CCCC1 306216681 345108162 /nfs/dbraw/zinc/10/81/62/345108162.db2.gz CHLGFINLKWMEOI-VIFPVBQESA-N 1 3 154.257 0.986 10 30 ACEEHO C=C(C)[C@H]([NH3+])CN1CCCC1 306216680 345108205 /nfs/dbraw/zinc/10/82/05/345108205.db2.gz CHLGFINLKWMEOI-SECBINFHSA-N 1 3 154.257 0.986 10 30 ACEEHO C#C[C@H](C)[N@@H+]1C[C@@H](C)[C@](C)(CN)C1 306235449 345128583 /nfs/dbraw/zinc/12/85/83/345128583.db2.gz KINXRDWIBAHSHA-OUAUKWLOSA-N 1 3 180.295 0.925 10 30 ACEEHO C#C[C@H](C)[N@H+]1C[C@@H](C)[C@](C)(CN)C1 306235449 345128586 /nfs/dbraw/zinc/12/85/86/345128586.db2.gz KINXRDWIBAHSHA-OUAUKWLOSA-N 1 3 180.295 0.925 10 30 ACEEHO C#C[C@H](C)N1C[C@H](C)[C@@](C)(C[NH3+])C1 306235447 345128622 /nfs/dbraw/zinc/12/86/22/345128622.db2.gz KINXRDWIBAHSHA-DCAQKATOSA-N 1 3 180.295 0.925 10 30 ACEEHO C#C[C@H](C)[N@@H+]1C[C@H](C)[C@@](C)(CN)C1 306235447 345128623 /nfs/dbraw/zinc/12/86/23/345128623.db2.gz KINXRDWIBAHSHA-DCAQKATOSA-N 1 3 180.295 0.925 10 30 ACEEHO C#C[C@H](C)[N@H+]1C[C@H](C)[C@@](C)(CN)C1 306235447 345128625 /nfs/dbraw/zinc/12/86/25/345128625.db2.gz KINXRDWIBAHSHA-DCAQKATOSA-N 1 3 180.295 0.925 10 30 ACEEHO C#C[C@H](C)N1C[C@@H](C)[C@@](C)(C[NH3+])C1 306235450 345128675 /nfs/dbraw/zinc/12/86/75/345128675.db2.gz KINXRDWIBAHSHA-VWYCJHECSA-N 1 3 180.295 0.925 10 30 ACEEHO C#C[C@H](C)[N@@H+]1C[C@@H](C)[C@@](C)(CN)C1 306235450 345128676 /nfs/dbraw/zinc/12/86/76/345128676.db2.gz KINXRDWIBAHSHA-VWYCJHECSA-N 1 3 180.295 0.925 10 30 ACEEHO C#C[C@H](C)[N@H+]1C[C@@H](C)[C@@](C)(CN)C1 306235450 345128680 /nfs/dbraw/zinc/12/86/80/345128680.db2.gz KINXRDWIBAHSHA-VWYCJHECSA-N 1 3 180.295 0.925 10 30 ACEEHO C#C[C@H](C)N1C[C@H](C)[C@](C)(C[NH3+])C1 306235448 345128717 /nfs/dbraw/zinc/12/87/17/345128717.db2.gz KINXRDWIBAHSHA-GARJFASQSA-N 1 3 180.295 0.925 10 30 ACEEHO C#C[C@H](C)[N@@H+]1C[C@H](C)[C@](C)(CN)C1 306235448 345128718 /nfs/dbraw/zinc/12/87/18/345128718.db2.gz KINXRDWIBAHSHA-GARJFASQSA-N 1 3 180.295 0.925 10 30 ACEEHO C#C[C@H](C)[N@H+]1C[C@H](C)[C@](C)(CN)C1 306235448 345128721 /nfs/dbraw/zinc/12/87/21/345128721.db2.gz KINXRDWIBAHSHA-GARJFASQSA-N 1 3 180.295 0.925 10 30 ACEEHO CC#CCN1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 306266553 345155988 /nfs/dbraw/zinc/15/59/88/345155988.db2.gz GUAADBYGIYIEAK-DCAQKATOSA-N 1 3 178.279 0.679 10 30 ACEEHO CC#CCN1C[C@H]2[C@@H]([NH3+])CC[C@H]2C1 306266552 345156011 /nfs/dbraw/zinc/15/60/11/345156011.db2.gz GUAADBYGIYIEAK-AXFHLTTASA-N 1 3 178.279 0.679 10 30 ACEEHO CC#CCN1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 306266554 345156068 /nfs/dbraw/zinc/15/60/68/345156068.db2.gz GUAADBYGIYIEAK-GARJFASQSA-N 1 3 178.279 0.679 10 30 ACEEHO CC#CCN1C[C@H]2[C@H]([NH3+])CC[C@H]2C1 306266555 345156128 /nfs/dbraw/zinc/15/61/28/345156128.db2.gz GUAADBYGIYIEAK-HBNTYKKESA-N 1 3 178.279 0.679 10 30 ACEEHO C=C[C@H]([NH3+])CN1CCCC1 306336844 345212374 /nfs/dbraw/zinc/21/23/74/345212374.db2.gz UNNSEKNADDWGHK-QMMMGPOBSA-N 1 3 140.230 0.596 10 30 ACEEHO C=C[C@@H]([NH3+])CN1CCCC1 306336836 345212406 /nfs/dbraw/zinc/21/24/06/345212406.db2.gz UNNSEKNADDWGHK-MRVPVSSYSA-N 1 3 140.230 0.596 10 30 ACEEHO C#CCN1CCC2(CC[NH2+]C2)CC1 306455747 345315230 /nfs/dbraw/zinc/31/52/30/345315230.db2.gz RBYQSTMSCLRNSB-UHFFFAOYSA-N 1 3 178.279 0.695 10 30 ACEEHO C=CCN[C@H]1CC[NH2+]C[C@@H]1C 306468090 345329166 /nfs/dbraw/zinc/32/91/66/345329166.db2.gz ROBIKRMXFCCCGK-IUCAKERBSA-N 1 3 154.257 0.760 10 30 ACEEHO C=CC[NH2+][C@H]1CCNC[C@@H]1C 306468090 345329168 /nfs/dbraw/zinc/32/91/68/345329168.db2.gz ROBIKRMXFCCCGK-IUCAKERBSA-N 1 3 154.257 0.760 10 30 ACEEHO C=CCN[C@@H]1CC[NH2+]C[C@H]1C 306468091 345329247 /nfs/dbraw/zinc/32/92/47/345329247.db2.gz ROBIKRMXFCCCGK-RKDXNWHRSA-N 1 3 154.257 0.760 10 30 ACEEHO C=CC[NH2+][C@@H]1CCNC[C@H]1C 306468091 345329251 /nfs/dbraw/zinc/32/92/51/345329251.db2.gz ROBIKRMXFCCCGK-RKDXNWHRSA-N 1 3 154.257 0.760 10 30 ACEEHO C=CCN[C@H]1CC[NH2+]C[C@H]1C 306468088 345329329 /nfs/dbraw/zinc/32/93/29/345329329.db2.gz ROBIKRMXFCCCGK-BDAKNGLRSA-N 1 3 154.257 0.760 10 30 ACEEHO C=CC[NH2+][C@H]1CCNC[C@H]1C 306468088 345329331 /nfs/dbraw/zinc/32/93/31/345329331.db2.gz ROBIKRMXFCCCGK-BDAKNGLRSA-N 1 3 154.257 0.760 10 30 ACEEHO C=CCN[C@@H]1CC[NH2+]C[C@@H]1C 306468089 345329464 /nfs/dbraw/zinc/32/94/64/345329464.db2.gz ROBIKRMXFCCCGK-DTWKUNHWSA-N 1 3 154.257 0.760 10 30 ACEEHO C=CC[NH2+][C@@H]1CCNC[C@@H]1C 306468089 345329466 /nfs/dbraw/zinc/32/94/66/345329466.db2.gz ROBIKRMXFCCCGK-DTWKUNHWSA-N 1 3 154.257 0.760 10 30 ACEEHO CC#CCC[NH2+][C@H]1CCNC[C@@H]1C 306477117 345342707 /nfs/dbraw/zinc/34/27/07/345342707.db2.gz KBXVGHGDVVVEFP-QWRGUYRKSA-N 1 3 180.295 0.987 10 30 ACEEHO CC#CCCN[C@H]1CC[NH2+]C[C@@H]1C 306477117 345342709 /nfs/dbraw/zinc/34/27/09/345342709.db2.gz KBXVGHGDVVVEFP-QWRGUYRKSA-N 1 3 180.295 0.987 10 30 ACEEHO CC#CCC[NH2+][C@H]1CCNC[C@H]1C 306476806 345342875 /nfs/dbraw/zinc/34/28/75/345342875.db2.gz KBXVGHGDVVVEFP-MNOVXSKESA-N 1 3 180.295 0.987 10 30 ACEEHO CC#CCCN[C@H]1CC[NH2+]C[C@H]1C 306476806 345342878 /nfs/dbraw/zinc/34/28/78/345342878.db2.gz KBXVGHGDVVVEFP-MNOVXSKESA-N 1 3 180.295 0.987 10 30 ACEEHO CC#CCC[NH2+][C@@H]1CCNC[C@@H]1C 306477120 345342941 /nfs/dbraw/zinc/34/29/41/345342941.db2.gz KBXVGHGDVVVEFP-WDEREUQCSA-N 1 3 180.295 0.987 10 30 ACEEHO CC#CCCN[C@@H]1CC[NH2+]C[C@@H]1C 306477120 345342944 /nfs/dbraw/zinc/34/29/44/345342944.db2.gz KBXVGHGDVVVEFP-WDEREUQCSA-N 1 3 180.295 0.987 10 30 ACEEHO CC#CCC[NH2+][C@@H]1CCNC[C@H]1C 306476805 345343034 /nfs/dbraw/zinc/34/30/34/345343034.db2.gz KBXVGHGDVVVEFP-GHMZBOCLSA-N 1 3 180.295 0.987 10 30 ACEEHO CC(=[NH2+])NCC1=CCN(C)CC1 306547061 345421384 /nfs/dbraw/zinc/42/13/84/345421384.db2.gz FKGYRDICABRDPX-UHFFFAOYSA-N 1 3 167.256 0.625 10 30 ACEEHO CN/C(=[NH+]/C)N1CCC(N(C)C)CC1 306574033 345451223 /nfs/dbraw/zinc/45/12/23/345451223.db2.gz IMNLJCWMSISLPA-UHFFFAOYSA-N 1 3 198.314 0.218 10 30 ACEEHO CC#CC[NH2+]CC1(O)CCN(C)CC1 306586284 345463061 /nfs/dbraw/zinc/46/30/61/345463061.db2.gz UAARRDIJHSIXIP-UHFFFAOYSA-N 1 3 196.294 0.056 10 30 ACEEHO C#CCC[N@H+]1CCC[C@@H](N)[C@@H]1C 306598135 345474366 /nfs/dbraw/zinc/47/43/66/345474366.db2.gz PAUITFBBCAKTTQ-VHSXEESVSA-N 1 3 166.268 0.821 10 30 ACEEHO C#CCC[N@@H+]1CCC[C@@H](N)[C@@H]1C 306598135 345474367 /nfs/dbraw/zinc/47/43/67/345474367.db2.gz PAUITFBBCAKTTQ-VHSXEESVSA-N 1 3 166.268 0.821 10 30 ACEEHO C#CCC[N@H+]1CCC[C@H](N)[C@@H]1C 306598134 345474382 /nfs/dbraw/zinc/47/43/82/345474382.db2.gz PAUITFBBCAKTTQ-UWVGGRQHSA-N 1 3 166.268 0.821 10 30 ACEEHO C#CCC[N@@H+]1CCC[C@H](N)[C@@H]1C 306598134 345474385 /nfs/dbraw/zinc/47/43/85/345474385.db2.gz PAUITFBBCAKTTQ-UWVGGRQHSA-N 1 3 166.268 0.821 10 30 ACEEHO C#CCC[N@H+]1CCC[C@@H](N)[C@H]1C 306598133 345474421 /nfs/dbraw/zinc/47/44/21/345474421.db2.gz PAUITFBBCAKTTQ-NXEZZACHSA-N 1 3 166.268 0.821 10 30 ACEEHO C#CCC[N@@H+]1CCC[C@@H](N)[C@H]1C 306598133 345474423 /nfs/dbraw/zinc/47/44/23/345474423.db2.gz PAUITFBBCAKTTQ-NXEZZACHSA-N 1 3 166.268 0.821 10 30 ACEEHO C#CCC[N@H+]1CCC[C@H](N)[C@H]1C 306598136 345474502 /nfs/dbraw/zinc/47/45/02/345474502.db2.gz PAUITFBBCAKTTQ-ZJUUUORDSA-N 1 3 166.268 0.821 10 30 ACEEHO C#CCC[N@@H+]1CCC[C@H](N)[C@H]1C 306598136 345474505 /nfs/dbraw/zinc/47/45/05/345474505.db2.gz PAUITFBBCAKTTQ-ZJUUUORDSA-N 1 3 166.268 0.821 10 30 ACEEHO C#CCC[N@H+]1CCNC[C@H](C)C1 306627567 345499153 /nfs/dbraw/zinc/49/91/53/345499153.db2.gz IVWAEXLGGDZGFX-JTQLQIEISA-N 1 3 166.268 0.551 10 30 ACEEHO C#CCC[N@@H+]1CCNC[C@H](C)C1 306627567 345499156 /nfs/dbraw/zinc/49/91/56/345499156.db2.gz IVWAEXLGGDZGFX-JTQLQIEISA-N 1 3 166.268 0.551 10 30 ACEEHO C#CCC[N@H+]1CCNC[C@@H](C)C1 306627569 345499253 /nfs/dbraw/zinc/49/92/53/345499253.db2.gz IVWAEXLGGDZGFX-SNVBAGLBSA-N 1 3 166.268 0.551 10 30 ACEEHO C#CCC[N@@H+]1CCNC[C@@H](C)C1 306627569 345499255 /nfs/dbraw/zinc/49/92/55/345499255.db2.gz IVWAEXLGGDZGFX-SNVBAGLBSA-N 1 3 166.268 0.551 10 30 ACEEHO C#C[C@](C)(CC)[N@@H+]1CC[C@@H](N)C1 306725435 345575773 /nfs/dbraw/zinc/57/57/73/345575773.db2.gz XJXFNSOXZQLUJL-NXEZZACHSA-N 1 3 166.268 0.821 10 30 ACEEHO C#C[C@](C)(CC)[N@H+]1CC[C@@H](N)C1 306725435 345575776 /nfs/dbraw/zinc/57/57/76/345575776.db2.gz XJXFNSOXZQLUJL-NXEZZACHSA-N 1 3 166.268 0.821 10 30 ACEEHO C#C[C@](C)(CC)[N@@H+]1CC[C@H](N)C1 306725437 345576230 /nfs/dbraw/zinc/57/62/30/345576230.db2.gz XJXFNSOXZQLUJL-VHSXEESVSA-N 1 3 166.268 0.821 10 30 ACEEHO C#C[C@](C)(CC)[N@H+]1CC[C@H](N)C1 306725437 345576232 /nfs/dbraw/zinc/57/62/32/345576232.db2.gz XJXFNSOXZQLUJL-VHSXEESVSA-N 1 3 166.268 0.821 10 30 ACEEHO C#C[C@@](C)(CC)[N@@H+]1CC[C@@H](N)C1 306725438 345576245 /nfs/dbraw/zinc/57/62/45/345576245.db2.gz XJXFNSOXZQLUJL-ZJUUUORDSA-N 1 3 166.268 0.821 10 30 ACEEHO C#C[C@@](C)(CC)[N@H+]1CC[C@@H](N)C1 306725438 345576248 /nfs/dbraw/zinc/57/62/48/345576248.db2.gz XJXFNSOXZQLUJL-ZJUUUORDSA-N 1 3 166.268 0.821 10 30 ACEEHO C#C[C@@](C)(CC)[N@@H+]1CC[C@H](N)C1 306725436 345576310 /nfs/dbraw/zinc/57/63/10/345576310.db2.gz XJXFNSOXZQLUJL-UWVGGRQHSA-N 1 3 166.268 0.821 10 30 ACEEHO C#C[C@@](C)(CC)[N@H+]1CC[C@H](N)C1 306725436 345576313 /nfs/dbraw/zinc/57/63/13/345576313.db2.gz XJXFNSOXZQLUJL-UWVGGRQHSA-N 1 3 166.268 0.821 10 30 ACEEHO CN/C(=[NH+]/C)N1C[C@H](C)[C@@H](N(C)C)C1 306787500 345614499 /nfs/dbraw/zinc/61/44/99/345614499.db2.gz VYAXAUKNXSXAIQ-IUCAKERBSA-N 1 3 198.314 0.074 10 30 ACEEHO CN/C(=[NH+]/C)N1C[C@H](C)[C@H](N(C)C)C1 306787498 345614543 /nfs/dbraw/zinc/61/45/43/345614543.db2.gz VYAXAUKNXSXAIQ-DTWKUNHWSA-N 1 3 198.314 0.074 10 30 ACEEHO C=C1CC[NH+](C[C@@H]2COC[C@@H]2N)CC1 306791241 345617465 /nfs/dbraw/zinc/61/74/65/345617465.db2.gz WXSDCKUUKIMTAK-MNOVXSKESA-N 1 3 196.294 0.612 10 30 ACEEHO C=C1CC[NH+](C[C@H]2COC[C@@H]2N)CC1 306791242 345617537 /nfs/dbraw/zinc/61/75/37/345617537.db2.gz WXSDCKUUKIMTAK-QWRGUYRKSA-N 1 3 196.294 0.612 10 30 ACEEHO C=C1CC[NH+](C[C@@H]2COC[C@H]2N)CC1 306791240 345617590 /nfs/dbraw/zinc/61/75/90/345617590.db2.gz WXSDCKUUKIMTAK-GHMZBOCLSA-N 1 3 196.294 0.612 10 30 ACEEHO C=C1CC[NH+](C[C@H]2COC[C@H]2N)CC1 306791243 345617636 /nfs/dbraw/zinc/61/76/36/345617636.db2.gz WXSDCKUUKIMTAK-WDEREUQCSA-N 1 3 196.294 0.612 10 30 ACEEHO C=CCN1C[C@H]2[C@H]([NH3+])CC[C@H]2C1 306854584 345659243 /nfs/dbraw/zinc/65/92/43/345659243.db2.gz UXZKAALZBOEGCM-IVZWLZJFSA-N 1 3 166.268 0.842 10 30 ACEEHO C=CCN1C[C@H]2[C@@H]([NH3+])CC[C@H]2C1 306854583 345659345 /nfs/dbraw/zinc/65/93/45/345659345.db2.gz UXZKAALZBOEGCM-AEJSXWLSSA-N 1 3 166.268 0.842 10 30 ACEEHO N#Cc1ccc([C@@H](N)CC[NH3+])cc1 306889158 345685968 /nfs/dbraw/zinc/68/59/68/345685968.db2.gz SVDHHOCZVRAIFP-JTQLQIEISA-N 1 3 175.235 0.907 10 30 ACEEHO N#Cc1ccc([C@H](N)CC[NH3+])cc1 306889159 345686158 /nfs/dbraw/zinc/68/61/58/345686158.db2.gz SVDHHOCZVRAIFP-SNVBAGLBSA-N 1 3 175.235 0.907 10 30 ACEEHO CC#CCC[N@@H+]1CC[C@@H](N)[C@@H]1C 307054649 345781767 /nfs/dbraw/zinc/78/17/67/345781767.db2.gz XSWJEIKMHGFGAT-VHSXEESVSA-N 1 3 166.268 0.821 10 30 ACEEHO CC#CCC[N@H+]1CC[C@@H](N)[C@@H]1C 307054649 345781769 /nfs/dbraw/zinc/78/17/69/345781769.db2.gz XSWJEIKMHGFGAT-VHSXEESVSA-N 1 3 166.268 0.821 10 30 ACEEHO CC#CCC[N@@H+]1CC[C@H](N)[C@@H]1C 307054648 345781807 /nfs/dbraw/zinc/78/18/07/345781807.db2.gz XSWJEIKMHGFGAT-UWVGGRQHSA-N 1 3 166.268 0.821 10 30 ACEEHO CC#CCC[N@H+]1CC[C@H](N)[C@@H]1C 307054648 345781810 /nfs/dbraw/zinc/78/18/10/345781810.db2.gz XSWJEIKMHGFGAT-UWVGGRQHSA-N 1 3 166.268 0.821 10 30 ACEEHO CC#CCC[N@@H+]1CC[C@H](N)[C@H]1C 307054651 345781939 /nfs/dbraw/zinc/78/19/39/345781939.db2.gz XSWJEIKMHGFGAT-ZJUUUORDSA-N 1 3 166.268 0.821 10 30 ACEEHO CC#CCC[N@H+]1CC[C@H](N)[C@H]1C 307054651 345781941 /nfs/dbraw/zinc/78/19/41/345781941.db2.gz XSWJEIKMHGFGAT-ZJUUUORDSA-N 1 3 166.268 0.821 10 30 ACEEHO CC#CCC[N@@H+]1CC[C@@H](N)[C@H]1C 307054647 345781967 /nfs/dbraw/zinc/78/19/67/345781967.db2.gz XSWJEIKMHGFGAT-NXEZZACHSA-N 1 3 166.268 0.821 10 30 ACEEHO CC#CCC[N@H+]1CC[C@@H](N)[C@H]1C 307054647 345781969 /nfs/dbraw/zinc/78/19/69/345781969.db2.gz XSWJEIKMHGFGAT-NXEZZACHSA-N 1 3 166.268 0.821 10 30 ACEEHO C#CCCN1C[C@@H]2C[C@H](C1)C2[NH3+] 307177818 345867985 /nfs/dbraw/zinc/86/79/85/345867985.db2.gz XIQBREMMHRVDBF-ULKQDVFKSA-N 1 3 164.252 0.289 10 30 ACEEHO C=CCN1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 307198255 345883514 /nfs/dbraw/zinc/88/35/14/345883514.db2.gz UXZKAALZBOEGCM-GUBZILKMSA-N 1 3 166.268 0.842 10 30 ACEEHO C=CCN1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 307198256 345883868 /nfs/dbraw/zinc/88/38/68/345883868.db2.gz UXZKAALZBOEGCM-LPEHRKFASA-N 1 3 166.268 0.842 10 30 ACEEHO C#CCCN1CC[C@]2(CC[NH2+]C2)C1 307317713 345967213 /nfs/dbraw/zinc/96/72/13/345967213.db2.gz PADGTXIRQODBIE-NSHDSACASA-N 1 3 178.279 0.695 10 30 ACEEHO C#CCCN1CC[C@@]2(CC[NH2+]C2)C1 307317712 345967279 /nfs/dbraw/zinc/96/72/79/345967279.db2.gz PADGTXIRQODBIE-LLVKDONJSA-N 1 3 178.279 0.695 10 30 ACEEHO C=C(CN)C[N@H+]1C[C@H]2C[C@H]2C1 307359874 345994111 /nfs/dbraw/zinc/99/41/11/345994111.db2.gz DVZFDJPGXYTFDN-DTORHVGOSA-N 1 3 152.241 0.453 10 30 ACEEHO C=C(CN)C[N@@H+]1C[C@H]2C[C@H]2C1 307359874 345994113 /nfs/dbraw/zinc/99/41/13/345994113.db2.gz DVZFDJPGXYTFDN-DTORHVGOSA-N 1 3 152.241 0.453 10 30 ACEEHO C=C(C[NH3+])CN1C[C@H]2C[C@H]2C1 307359874 345994117 /nfs/dbraw/zinc/99/41/17/345994117.db2.gz DVZFDJPGXYTFDN-DTORHVGOSA-N 1 3 152.241 0.453 10 30 ACEEHO CN1CC[C@]2(CC[N@H+](C[C@@H]3CO3)C2)C1 307382611 346006831 /nfs/dbraw/zinc/00/68/31/346006831.db2.gz CAAQIWHVWXDPMR-MNOVXSKESA-N 1 3 196.294 0.413 10 30 ACEEHO CN1CC[C@]2(CC[N@@H+](C[C@@H]3CO3)C2)C1 307382611 346006835 /nfs/dbraw/zinc/00/68/35/346006835.db2.gz CAAQIWHVWXDPMR-MNOVXSKESA-N 1 3 196.294 0.413 10 30 ACEEHO CN1CC[C@@]2(CC[N@H+](C[C@@H]3CO3)C2)C1 307382610 346006872 /nfs/dbraw/zinc/00/68/72/346006872.db2.gz CAAQIWHVWXDPMR-GHMZBOCLSA-N 1 3 196.294 0.413 10 30 ACEEHO CN1CC[C@@]2(CC[N@@H+](C[C@@H]3CO3)C2)C1 307382610 346006876 /nfs/dbraw/zinc/00/68/76/346006876.db2.gz CAAQIWHVWXDPMR-GHMZBOCLSA-N 1 3 196.294 0.413 10 30 ACEEHO C#CCCN1C[C@H]2[C@H]([NH3+])CC[C@H]2C1 307458896 346053223 /nfs/dbraw/zinc/05/32/23/346053223.db2.gz ABSQGNFGYYUSJO-HBNTYKKESA-N 1 3 178.279 0.679 10 30 ACEEHO C#CCCN1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 307458893 346053454 /nfs/dbraw/zinc/05/34/54/346053454.db2.gz ABSQGNFGYYUSJO-DCAQKATOSA-N 1 3 178.279 0.679 10 30 ACEEHO CC#CCC[N@@H+]1CCNC[C@@H](C)C1 307464269 346056439 /nfs/dbraw/zinc/05/64/39/346056439.db2.gz LEXHQQFNWQMPJG-LLVKDONJSA-N 1 3 180.295 0.941 10 30 ACEEHO CC#CCC[N@H+]1CCNC[C@@H](C)C1 307464269 346056440 /nfs/dbraw/zinc/05/64/40/346056440.db2.gz LEXHQQFNWQMPJG-LLVKDONJSA-N 1 3 180.295 0.941 10 30 ACEEHO CC#CCC[N@@H+]1CCNC[C@H](C)C1 307464270 346056467 /nfs/dbraw/zinc/05/64/67/346056467.db2.gz LEXHQQFNWQMPJG-NSHDSACASA-N 1 3 180.295 0.941 10 30 ACEEHO CC#CCC[N@H+]1CCNC[C@H](C)C1 307464270 346056470 /nfs/dbraw/zinc/05/64/70/346056470.db2.gz LEXHQQFNWQMPJG-NSHDSACASA-N 1 3 180.295 0.941 10 30 ACEEHO C#C[C@H](C)N1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 307467268 346058049 /nfs/dbraw/zinc/05/80/49/346058049.db2.gz PFMIELJTWTVLEA-NAKRPEOUSA-N 1 3 178.279 0.677 10 30 ACEEHO C#C[C@H](C)N1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 307467271 346058116 /nfs/dbraw/zinc/05/81/16/346058116.db2.gz PFMIELJTWTVLEA-XWLWVQCSSA-N 1 3 178.279 0.677 10 30 ACEEHO C#CCN1C[C@H](C[NH3+])[C@@H](C)C[C@@H]1C 307486282 346069206 /nfs/dbraw/zinc/06/92/06/346069206.db2.gz BYKZYZNWRBOWSZ-DCAQKATOSA-N 1 3 180.295 0.925 10 30 ACEEHO C#CCN1C[C@H](C[NH3+])[C@@H](C)C[C@H]1C 307486275 346069218 /nfs/dbraw/zinc/06/92/18/346069218.db2.gz BYKZYZNWRBOWSZ-AXFHLTTASA-N 1 3 180.295 0.925 10 30 ACEEHO C#CCN1C[C@H](C[NH3+])[C@H](C)C[C@@H]1C 307486296 346069409 /nfs/dbraw/zinc/06/94/09/346069409.db2.gz BYKZYZNWRBOWSZ-VWYCJHECSA-N 1 3 180.295 0.925 10 30 ACEEHO C=CCCN1CC[C@@H]([NH3+])[C@@H]1C 307583217 346128207 /nfs/dbraw/zinc/12/82/07/346128207.db2.gz XWEOYQOIOVGMAP-DTWKUNHWSA-N 1 3 154.257 0.984 10 30 ACEEHO C=CCCN1CC[C@H]([NH3+])[C@H]1C 307583216 346128252 /nfs/dbraw/zinc/12/82/52/346128252.db2.gz XWEOYQOIOVGMAP-BDAKNGLRSA-N 1 3 154.257 0.984 10 30 ACEEHO C=CCCN1CC[C@@H]([NH3+])[C@H]1C 307583219 346128284 /nfs/dbraw/zinc/12/82/84/346128284.db2.gz XWEOYQOIOVGMAP-RKDXNWHRSA-N 1 3 154.257 0.984 10 30 ACEEHO C#CCCN1C[C@H]2C[N@@H+](C)C[C@H]2C1 307622288 346153093 /nfs/dbraw/zinc/15/30/93/346153093.db2.gz GYTZVUDLUUJFSW-PHIMTYICSA-N 1 3 178.279 0.503 10 30 ACEEHO C#CCCN1C[C@H]2C[N@H+](C)C[C@H]2C1 307622288 346153095 /nfs/dbraw/zinc/15/30/95/346153095.db2.gz GYTZVUDLUUJFSW-PHIMTYICSA-N 1 3 178.279 0.503 10 30 ACEEHO C=CC[NH2+][C@H]1CNC[C@H](C)C1 401808129 346618803 /nfs/dbraw/zinc/61/88/03/346618803.db2.gz RLKWMBNSQCYZEX-RKDXNWHRSA-N 1 3 154.257 0.760 10 30 ACEEHO C=CC[NH2+][C@H]1CNC[C@@H](C)C1 401808125 346618928 /nfs/dbraw/zinc/61/89/28/346618928.db2.gz RLKWMBNSQCYZEX-DTWKUNHWSA-N 1 3 154.257 0.760 10 30 ACEEHO C=CC[NH2+][C@@H]1CNC[C@H](C)C1 401808123 346618936 /nfs/dbraw/zinc/61/89/36/346618936.db2.gz RLKWMBNSQCYZEX-BDAKNGLRSA-N 1 3 154.257 0.760 10 30 ACEEHO C=CC[NH2+][C@@H]1CNC[C@@H](C)C1 401808127 346619023 /nfs/dbraw/zinc/61/90/23/346619023.db2.gz RLKWMBNSQCYZEX-IUCAKERBSA-N 1 3 154.257 0.760 10 30 ACEEHO NCC#CC12CCC[NH+]1CCC2 409431440 346691649 /nfs/dbraw/zinc/69/16/49/346691649.db2.gz KAYOAVHCNUKTBB-UHFFFAOYSA-N 1 3 164.252 0.577 10 30 ACEEHO NCC#Cc1cccc(C[NH3+])c1 585144802 346759055 /nfs/dbraw/zinc/75/90/55/346759055.db2.gz GRFKYOWZXNSASH-UHFFFAOYSA-N 1 3 160.220 0.456 10 30 ACEEHO NCC#Cc1ccc(C[NH3+])cc1 585144960 346759530 /nfs/dbraw/zinc/75/95/30/346759530.db2.gz PEJDTPQBMBNKKV-UHFFFAOYSA-N 1 3 160.220 0.456 10 30 ACEEHO C=CCN(C)CCOCC[NH2+]C 629569362 347350677 /nfs/dbraw/zinc/35/06/77/347350677.db2.gz WQSYBHRDHQYGFO-UHFFFAOYSA-N 1 3 172.272 0.340 10 30 ACEEHO C=CCN1C[C@H](C)[C@H](C[NH3+])C1 631838023 347388702 /nfs/dbraw/zinc/38/87/02/347388702.db2.gz IITIPNZQSPHPSO-DTWKUNHWSA-N 1 3 154.257 0.699 10 30 ACEEHO C=CCN1C[C@@H](C)[C@H](C[NH3+])C1 631838026 347388744 /nfs/dbraw/zinc/38/87/44/347388744.db2.gz IITIPNZQSPHPSO-RKDXNWHRSA-N 1 3 154.257 0.699 10 30 ACEEHO C=CCN1C[C@H](C[NH3+])[C@@H](C)C1 631838024 347388997 /nfs/dbraw/zinc/38/89/97/347388997.db2.gz IITIPNZQSPHPSO-IUCAKERBSA-N 1 3 154.257 0.699 10 30 ACEEHO C=CCN1C[C@@H](C)[C@@H](C[NH3+])C1 631838016 347389056 /nfs/dbraw/zinc/38/90/56/347389056.db2.gz IITIPNZQSPHPSO-BDAKNGLRSA-N 1 3 154.257 0.699 10 30 ACEEHO C#CCCN1CC[C@@H]([NH3+])C[C@H]1C 69790702 351599399 /nfs/dbraw/zinc/59/93/99/351599399.db2.gz JQWOXXSVFDLQJB-NXEZZACHSA-N 1 3 166.268 0.821 10 30 ACEEHO C#CCCN1CC[C@H]([NH3+])C[C@H]1C 69790705 351599517 /nfs/dbraw/zinc/59/95/17/351599517.db2.gz JQWOXXSVFDLQJB-ZJUUUORDSA-N 1 3 166.268 0.821 10 30 ACEEHO C#CCCN1CC[C@H]([NH3+])C[C@@H]1C 69790707 351599545 /nfs/dbraw/zinc/59/95/45/351599545.db2.gz JQWOXXSVFDLQJB-UWVGGRQHSA-N 1 3 166.268 0.821 10 30 ACEEHO C#CCCN1CC[C@H]([NH3+])[C@H](C)C1 69790744 351599672 /nfs/dbraw/zinc/59/96/72/351599672.db2.gz XDIVRSNJONMGTF-ZJUUUORDSA-N 1 3 166.268 0.679 10 30 ACEEHO C#CCCN1CC[C@H]([NH3+])[C@@H](C)C1 69790746 351599935 /nfs/dbraw/zinc/59/99/35/351599935.db2.gz XDIVRSNJONMGTF-UWVGGRQHSA-N 1 3 166.268 0.679 10 30 ACEEHO C#CCCN1CC[C@@H]([NH3+])C[C@@H]1C 69790703 351599999 /nfs/dbraw/zinc/59/99/99/351599999.db2.gz JQWOXXSVFDLQJB-VHSXEESVSA-N 1 3 166.268 0.821 10 30 ACEEHO CC(C#N)C(=O)N1CC[C@H]([NH+](C)C)C1 71128729 351609459 /nfs/dbraw/zinc/60/94/59/351609459.db2.gz YICIRSBDBMBUEH-BDAKNGLRSA-N 1 3 195.266 0.309 10 30 ACEEHO CC(C#N)C(=O)N1CC[C@@H]([NH+](C)C)C1 71128730 351609811 /nfs/dbraw/zinc/60/98/11/351609811.db2.gz YICIRSBDBMBUEH-DTWKUNHWSA-N 1 3 195.266 0.309 10 30 ACEEHO CC(C#N)C(=O)N1CC[C@H]([NH+](C)C)C1 71128727 351609818 /nfs/dbraw/zinc/60/98/18/351609818.db2.gz YICIRSBDBMBUEH-IUCAKERBSA-N 1 3 195.266 0.309 10 30 ACEEHO CC(C#N)C(=O)N1CC[C@@H]([NH+](C)C)C1 71128732 351610000 /nfs/dbraw/zinc/61/00/00/351610000.db2.gz YICIRSBDBMBUEH-RKDXNWHRSA-N 1 3 195.266 0.309 10 30 ACEEHO C=CCNC[C@@H](C)C[NH3+] 258799034 351867338 /nfs/dbraw/zinc/86/73/38/351867338.db2.gz SLQYAMHNEALUFN-ZETCQYMHSA-N 1 3 128.219 0.357 10 30 ACEEHO C=CCNC[C@H](C)C[NH3+] 258799033 351867578 /nfs/dbraw/zinc/86/75/78/351867578.db2.gz SLQYAMHNEALUFN-SSDOTTSWSA-N 1 3 128.219 0.357 10 30 ACEEHO CN(C)CC#CC1CC[NH2+]CC1 307718705 352035248 /nfs/dbraw/zinc/03/52/48/352035248.db2.gz PRVKJJLNKGTFPT-UHFFFAOYSA-N 1 3 166.268 0.551 10 30 ACEEHO C=C1CC[N@@H+](CC2(N)CC2)C1 575453406 352219742 /nfs/dbraw/zinc/21/97/42/352219742.db2.gz BPWUUOBFANKYNB-UHFFFAOYSA-N 1 3 152.241 0.740 10 30 ACEEHO C=C1CC[N@H+](CC2(N)CC2)C1 575453406 352219746 /nfs/dbraw/zinc/21/97/46/352219746.db2.gz BPWUUOBFANKYNB-UHFFFAOYSA-N 1 3 152.241 0.740 10 30 ACEEHO C=C1CCC[N@@H+]([C@@H](C)CN)C1 575455716 352226714 /nfs/dbraw/zinc/22/67/14/352226714.db2.gz SXSTUEWJAXXYGU-VIFPVBQESA-N 1 3 154.257 0.986 10 30 ACEEHO C=C1CCC[N@H+]([C@@H](C)CN)C1 575455716 352226716 /nfs/dbraw/zinc/22/67/16/352226716.db2.gz SXSTUEWJAXXYGU-VIFPVBQESA-N 1 3 154.257 0.986 10 30 ACEEHO C=C1CCC[N@@H+]([C@H](C)CN)C1 575455715 352226891 /nfs/dbraw/zinc/22/68/91/352226891.db2.gz SXSTUEWJAXXYGU-SECBINFHSA-N 1 3 154.257 0.986 10 30 ACEEHO C=C1CCC[N@H+]([C@H](C)CN)C1 575455715 352226894 /nfs/dbraw/zinc/22/68/94/352226894.db2.gz SXSTUEWJAXXYGU-SECBINFHSA-N 1 3 154.257 0.986 10 30 ACEEHO C#CC1CC[NH+](CC2CNC2)CC1 575465988 352264932 /nfs/dbraw/zinc/26/49/32/352264932.db2.gz WCMSZVALFYCPLL-UHFFFAOYSA-N 1 3 178.279 0.551 10 30 ACEEHO C=C1CCN(CC[C@H](C)[NH3+])C1 575468472 352274916 /nfs/dbraw/zinc/27/49/16/352274916.db2.gz RNFXCLZMHLCTAP-VIFPVBQESA-N 1 3 154.257 0.986 10 30 ACEEHO C=C1CCN(CC[C@@H](C)[NH3+])C1 575468471 352275031 /nfs/dbraw/zinc/27/50/31/352275031.db2.gz RNFXCLZMHLCTAP-SECBINFHSA-N 1 3 154.257 0.986 10 30 ACEEHO C=C1CCN(C/C=C/C[NH3+])C1 575469053 352277735 /nfs/dbraw/zinc/27/77/35/352277735.db2.gz BAYVKTHUAKZUEE-NSCUHMNNSA-N 1 3 152.241 0.763 10 30 ACEEHO CC#CC[C@H]([NH3+])[C@@H]1CCN(C)C1 575470709 352284003 /nfs/dbraw/zinc/28/40/03/352284003.db2.gz QYECUDFJLBUUFA-ZJUUUORDSA-N 1 3 166.268 0.679 10 30 ACEEHO CC#CC[C@@H]([NH3+])[C@H]1CCN(C)C1 575470708 352284031 /nfs/dbraw/zinc/28/40/31/352284031.db2.gz QYECUDFJLBUUFA-VHSXEESVSA-N 1 3 166.268 0.679 10 30 ACEEHO CC#CC[C@H]([NH3+])[C@H]1CCN(C)C1 575470707 352284069 /nfs/dbraw/zinc/28/40/69/352284069.db2.gz QYECUDFJLBUUFA-UWVGGRQHSA-N 1 3 166.268 0.679 10 30 ACEEHO CC#CC[C@@H]([NH3+])[C@@H]1CCN(C)C1 575470706 352284076 /nfs/dbraw/zinc/28/40/76/352284076.db2.gz QYECUDFJLBUUFA-NXEZZACHSA-N 1 3 166.268 0.679 10 30 ACEEHO C#CCC[N@H+]1C[C@@H](N)CC[C@H]1C 575479579 352301068 /nfs/dbraw/zinc/30/10/68/352301068.db2.gz DUMBCFAAXZPHJY-ZJUUUORDSA-N 1 3 166.268 0.821 10 30 ACEEHO C#CCC[N@@H+]1C[C@@H](N)CC[C@H]1C 575479579 352301069 /nfs/dbraw/zinc/30/10/69/352301069.db2.gz DUMBCFAAXZPHJY-ZJUUUORDSA-N 1 3 166.268 0.821 10 30 ACEEHO C#CCC[N@H+]1C[C@@H](N)CC[C@@H]1C 575479577 352301086 /nfs/dbraw/zinc/30/10/86/352301086.db2.gz DUMBCFAAXZPHJY-UWVGGRQHSA-N 1 3 166.268 0.821 10 30 ACEEHO C#CCC[N@@H+]1C[C@@H](N)CC[C@@H]1C 575479577 352301087 /nfs/dbraw/zinc/30/10/87/352301087.db2.gz DUMBCFAAXZPHJY-UWVGGRQHSA-N 1 3 166.268 0.821 10 30 ACEEHO C#CCC[N@H+]1C[C@H](N)CC[C@H]1C 575479575 352301148 /nfs/dbraw/zinc/30/11/48/352301148.db2.gz DUMBCFAAXZPHJY-NXEZZACHSA-N 1 3 166.268 0.821 10 30 ACEEHO C#CCC[N@@H+]1C[C@H](N)CC[C@H]1C 575479575 352301150 /nfs/dbraw/zinc/30/11/50/352301150.db2.gz DUMBCFAAXZPHJY-NXEZZACHSA-N 1 3 166.268 0.821 10 30 ACEEHO C=C1CC[N@@H+]([C@@H](C)CN)C1 575501101 352410449 /nfs/dbraw/zinc/41/04/49/352410449.db2.gz ISSRLXNRNYBAHO-QMMMGPOBSA-N 1 3 140.230 0.596 10 30 ACEEHO C=C1CC[N@H+]([C@@H](C)CN)C1 575501101 352410453 /nfs/dbraw/zinc/41/04/53/352410453.db2.gz ISSRLXNRNYBAHO-QMMMGPOBSA-N 1 3 140.230 0.596 10 30 ACEEHO C=C1CC[N@@H+]([C@H](C)CN)C1 575501100 352410533 /nfs/dbraw/zinc/41/05/33/352410533.db2.gz ISSRLXNRNYBAHO-MRVPVSSYSA-N 1 3 140.230 0.596 10 30 ACEEHO C=C1CC[N@H+]([C@H](C)CN)C1 575501100 352410535 /nfs/dbraw/zinc/41/05/35/352410535.db2.gz ISSRLXNRNYBAHO-MRVPVSSYSA-N 1 3 140.230 0.596 10 30 ACEEHO C=C1CN(CC2CC[NH2+]CC2)C1 575503052 352420020 /nfs/dbraw/zinc/42/00/20/352420020.db2.gz AQMHWENKDRCUDT-UHFFFAOYSA-N 1 3 166.268 0.858 10 30 ACEEHO C=C1CCCN(CCC[NH3+])C1 575503149 352420593 /nfs/dbraw/zinc/42/05/93/352420593.db2.gz DIORJLJXCKHUAV-UHFFFAOYSA-N 1 3 154.257 0.987 10 30 ACEEHO C=C1CCN(C[C@@H]2COC[C@H]2[NH3+])C1 575503296 352421475 /nfs/dbraw/zinc/42/14/75/352421475.db2.gz KKAOVKWVWUPWDW-NXEZZACHSA-N 1 3 182.267 0.222 10 30 ACEEHO C=C1CC[N@@H+](C[C@@H]2COC[C@H]2N)C1 575503296 352421481 /nfs/dbraw/zinc/42/14/81/352421481.db2.gz KKAOVKWVWUPWDW-NXEZZACHSA-N 1 3 182.267 0.222 10 30 ACEEHO C=C1CC[N@H+](C[C@@H]2COC[C@H]2N)C1 575503296 352421487 /nfs/dbraw/zinc/42/14/87/352421487.db2.gz KKAOVKWVWUPWDW-NXEZZACHSA-N 1 3 182.267 0.222 10 30 ACEEHO C=C1CCN(C[C@H]2COC[C@H]2[NH3+])C1 575503298 352421608 /nfs/dbraw/zinc/42/16/08/352421608.db2.gz KKAOVKWVWUPWDW-VHSXEESVSA-N 1 3 182.267 0.222 10 30 ACEEHO C=C1CC[N@@H+](C[C@H]2COC[C@H]2N)C1 575503298 352421612 /nfs/dbraw/zinc/42/16/12/352421612.db2.gz KKAOVKWVWUPWDW-VHSXEESVSA-N 1 3 182.267 0.222 10 30 ACEEHO C=C1CC[N@H+](C[C@H]2COC[C@H]2N)C1 575503298 352421615 /nfs/dbraw/zinc/42/16/15/352421615.db2.gz KKAOVKWVWUPWDW-VHSXEESVSA-N 1 3 182.267 0.222 10 30 ACEEHO C=C1CCN(CCC[NH3+])C1 575503244 352421642 /nfs/dbraw/zinc/42/16/42/352421642.db2.gz IDPXQLIRHUWBLR-UHFFFAOYSA-N 1 3 140.230 0.597 10 30 ACEEHO C=C1CCN(C[C@@H]2COC[C@@H]2[NH3+])C1 575503299 352421871 /nfs/dbraw/zinc/42/18/71/352421871.db2.gz KKAOVKWVWUPWDW-ZJUUUORDSA-N 1 3 182.267 0.222 10 30 ACEEHO C=C1CC[N@@H+](C[C@@H]2COC[C@@H]2N)C1 575503299 352421872 /nfs/dbraw/zinc/42/18/72/352421872.db2.gz KKAOVKWVWUPWDW-ZJUUUORDSA-N 1 3 182.267 0.222 10 30 ACEEHO C=C1CC[N@H+](C[C@@H]2COC[C@@H]2N)C1 575503299 352421874 /nfs/dbraw/zinc/42/18/74/352421874.db2.gz KKAOVKWVWUPWDW-ZJUUUORDSA-N 1 3 182.267 0.222 10 30 ACEEHO C=C1CCN(C[C@H]2COC[C@@H]2[NH3+])C1 575503297 352421887 /nfs/dbraw/zinc/42/18/87/352421887.db2.gz KKAOVKWVWUPWDW-UWVGGRQHSA-N 1 3 182.267 0.222 10 30 ACEEHO C=C1CC[N@@H+](C[C@H]2COC[C@@H]2N)C1 575503297 352421888 /nfs/dbraw/zinc/42/18/88/352421888.db2.gz KKAOVKWVWUPWDW-UWVGGRQHSA-N 1 3 182.267 0.222 10 30 ACEEHO C=C1CN(C[C@H]2CC[C@@H]([NH3+])C2)C1 575503602 352423910 /nfs/dbraw/zinc/42/39/10/352423910.db2.gz WFWDYLLONFVZGD-VHSXEESVSA-N 1 3 166.268 0.986 10 30 ACEEHO C=C1CCN(C[C@@H](C)C[NH3+])C1 575503574 352424038 /nfs/dbraw/zinc/42/40/38/352424038.db2.gz VOTMWYMUBGNXBY-VIFPVBQESA-N 1 3 154.257 0.843 10 30 ACEEHO C=C1CN(C[C@@H]2CC[C@H]([NH3+])C2)C1 575503603 352424046 /nfs/dbraw/zinc/42/40/46/352424046.db2.gz WFWDYLLONFVZGD-ZJUUUORDSA-N 1 3 166.268 0.986 10 30 ACEEHO C=C1CN(C[C@@H]2CC[C@@H]([NH3+])C2)C1 575503600 352424064 /nfs/dbraw/zinc/42/40/64/352424064.db2.gz WFWDYLLONFVZGD-NXEZZACHSA-N 1 3 166.268 0.986 10 30 ACEEHO C=C1CCN(C[C@H](C)C[NH3+])C1 575503573 352424086 /nfs/dbraw/zinc/42/40/86/352424086.db2.gz VOTMWYMUBGNXBY-SECBINFHSA-N 1 3 154.257 0.843 10 30 ACEEHO C=C1CN(C[C@H]2CC[C@H]([NH3+])C2)C1 575503601 352424091 /nfs/dbraw/zinc/42/40/91/352424091.db2.gz WFWDYLLONFVZGD-UWVGGRQHSA-N 1 3 166.268 0.986 10 30 ACEEHO C=C1CCN([C@H](C)CC[NH3+])C1 575509067 352451471 /nfs/dbraw/zinc/45/14/71/352451471.db2.gz LSPDPXMYUVQSKN-SECBINFHSA-N 1 3 154.257 0.986 10 30 ACEEHO C=C1CCN([C@@H](C)CC[NH3+])C1 575509069 352451499 /nfs/dbraw/zinc/45/14/99/352451499.db2.gz LSPDPXMYUVQSKN-VIFPVBQESA-N 1 3 154.257 0.986 10 30 ACEEHO C=C1CCN([C@@H]2CC[C@@H]2C[NH3+])C1 575509727 352455146 /nfs/dbraw/zinc/45/51/46/352455146.db2.gz OJMDTDHMQMBQPK-NXEZZACHSA-N 1 3 166.268 0.986 10 30 ACEEHO C=C1CCN([C@H]2CC[C@H]2C[NH3+])C1 575509729 352455168 /nfs/dbraw/zinc/45/51/68/352455168.db2.gz OJMDTDHMQMBQPK-UWVGGRQHSA-N 1 3 166.268 0.986 10 30 ACEEHO C=C1CCN([C@H]2CC[C@@H]2C[NH3+])C1 575509733 352455535 /nfs/dbraw/zinc/45/55/35/352455535.db2.gz OJMDTDHMQMBQPK-ZJUUUORDSA-N 1 3 166.268 0.986 10 30 ACEEHO C=C1CCN([C@@H]2CC[C@H]2C[NH3+])C1 575509732 352455561 /nfs/dbraw/zinc/45/55/61/352455561.db2.gz OJMDTDHMQMBQPK-VHSXEESVSA-N 1 3 166.268 0.986 10 30 ACEEHO C=CC[NH2+][C@H]1CCN[C@@H](C)C1 575511481 352466858 /nfs/dbraw/zinc/46/68/58/352466858.db2.gz FLJWIRODVQMHOI-IUCAKERBSA-N 1 3 154.257 0.903 10 30 ACEEHO C=CC[NH2+][C@@H]1CCN[C@@H](C)C1 575511480 352466905 /nfs/dbraw/zinc/46/69/05/352466905.db2.gz FLJWIRODVQMHOI-DTWKUNHWSA-N 1 3 154.257 0.903 10 30 ACEEHO C=CC[NH2+][C@H]1CCN[C@H](C)C1 575511479 352467031 /nfs/dbraw/zinc/46/70/31/352467031.db2.gz FLJWIRODVQMHOI-BDAKNGLRSA-N 1 3 154.257 0.903 10 30 ACEEHO C=CC[NH2+][C@@H]1CCN[C@H](C)C1 575511483 352467081 /nfs/dbraw/zinc/46/70/81/352467081.db2.gz FLJWIRODVQMHOI-RKDXNWHRSA-N 1 3 154.257 0.903 10 30 ACEEHO C=C[C@@H](N)[C@H]1CC[N@@H+](C)C1 575522708 352522845 /nfs/dbraw/zinc/52/28/45/352522845.db2.gz CNVBECQBENERLH-JGVFFNPUSA-N 1 3 140.230 0.451 10 30 ACEEHO C#C[C@H]1CCC[N@@H+](C[C@@H](C)N)C1 575519211 352506020 /nfs/dbraw/zinc/50/60/20/352506020.db2.gz GMHZUKRQFCIWML-ZJUUUORDSA-N 1 3 166.268 0.679 10 30 ACEEHO C#C[C@H]1CCC[N@H+](C[C@@H](C)N)C1 575519211 352506023 /nfs/dbraw/zinc/50/60/23/352506023.db2.gz GMHZUKRQFCIWML-ZJUUUORDSA-N 1 3 166.268 0.679 10 30 ACEEHO C#C[C@H]1CCC[N@@H+](C[C@H](C)N)C1 575519209 352506420 /nfs/dbraw/zinc/50/64/20/352506420.db2.gz GMHZUKRQFCIWML-UWVGGRQHSA-N 1 3 166.268 0.679 10 30 ACEEHO C#C[C@H]1CCC[N@H+](C[C@H](C)N)C1 575519209 352506424 /nfs/dbraw/zinc/50/64/24/352506424.db2.gz GMHZUKRQFCIWML-UWVGGRQHSA-N 1 3 166.268 0.679 10 30 ACEEHO C#C[C@@H]1CCC[N@@H+](C[C@H](C)N)C1 575519210 352506497 /nfs/dbraw/zinc/50/64/97/352506497.db2.gz GMHZUKRQFCIWML-VHSXEESVSA-N 1 3 166.268 0.679 10 30 ACEEHO C#C[C@@H]1CCC[N@H+](C[C@H](C)N)C1 575519210 352506500 /nfs/dbraw/zinc/50/65/00/352506500.db2.gz GMHZUKRQFCIWML-VHSXEESVSA-N 1 3 166.268 0.679 10 30 ACEEHO C#C[C@@H]1CCC[N@@H+](C[C@@H](C)N)C1 575519208 352506516 /nfs/dbraw/zinc/50/65/16/352506516.db2.gz GMHZUKRQFCIWML-NXEZZACHSA-N 1 3 166.268 0.679 10 30 ACEEHO C#C[C@@H]1CCC[N@H+](C[C@@H](C)N)C1 575519208 352506518 /nfs/dbraw/zinc/50/65/18/352506518.db2.gz GMHZUKRQFCIWML-NXEZZACHSA-N 1 3 166.268 0.679 10 30 ACEEHO C#C[C@H]1CCC[N@H+](CC2CNC2)C1 575519340 352506904 /nfs/dbraw/zinc/50/69/04/352506904.db2.gz LUZOVANDRDZJEW-JTQLQIEISA-N 1 3 178.279 0.551 10 30 ACEEHO C#C[C@H]1CCC[N@@H+](CC2CNC2)C1 575519340 352506907 /nfs/dbraw/zinc/50/69/07/352506907.db2.gz LUZOVANDRDZJEW-JTQLQIEISA-N 1 3 178.279 0.551 10 30 ACEEHO C#C[C@@H]1CCC[N@H+](CC2CNC2)C1 575519341 352507226 /nfs/dbraw/zinc/50/72/26/352507226.db2.gz LUZOVANDRDZJEW-SNVBAGLBSA-N 1 3 178.279 0.551 10 30 ACEEHO C#C[C@@H]1CCC[N@@H+](CC2CNC2)C1 575519341 352507228 /nfs/dbraw/zinc/50/72/28/352507228.db2.gz LUZOVANDRDZJEW-SNVBAGLBSA-N 1 3 178.279 0.551 10 30 ACEEHO C=CC[C@H]([NH3+])[C@H]1CCN(C)C1 575522658 352522396 /nfs/dbraw/zinc/52/23/96/352522396.db2.gz BIAMNEKCTKQHPN-IUCAKERBSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C[C@H](N)[C@H]1CC[N@@H+](C)C1 575522710 352522554 /nfs/dbraw/zinc/52/25/54/352522554.db2.gz CNVBECQBENERLH-YUMQZZPRSA-N 1 3 140.230 0.451 10 30 ACEEHO C=C[C@H](N)[C@H]1CC[N@H+](C)C1 575522710 352522557 /nfs/dbraw/zinc/52/25/57/352522557.db2.gz CNVBECQBENERLH-YUMQZZPRSA-N 1 3 140.230 0.451 10 30 ACEEHO C=C[C@@H](N)[C@@H]1CC[N@@H+](C)C1 575522707 352522678 /nfs/dbraw/zinc/52/26/78/352522678.db2.gz CNVBECQBENERLH-HTQZYQBOSA-N 1 3 140.230 0.451 10 30 ACEEHO C=C[C@@H](N)[C@@H]1CC[N@H+](C)C1 575522707 352522682 /nfs/dbraw/zinc/52/26/82/352522682.db2.gz CNVBECQBENERLH-HTQZYQBOSA-N 1 3 140.230 0.451 10 30 ACEEHO C=CC[C@H]([NH3+])[C@@H]1CCN(C)C1 575522655 352522765 /nfs/dbraw/zinc/52/27/65/352522765.db2.gz BIAMNEKCTKQHPN-BDAKNGLRSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C[C@H](N)[C@@H]1CC[N@@H+](C)C1 575522709 352522804 /nfs/dbraw/zinc/52/28/04/352522804.db2.gz CNVBECQBENERLH-SFYZADRCSA-N 1 3 140.230 0.451 10 30 ACEEHO C=C[C@H](N)[C@@H]1CC[N@H+](C)C1 575522709 352522809 /nfs/dbraw/zinc/52/28/09/352522809.db2.gz CNVBECQBENERLH-SFYZADRCSA-N 1 3 140.230 0.451 10 30 ACEEHO C=C[C@@H](N)[C@H]1CC[N@H+](C)C1 575522708 352522850 /nfs/dbraw/zinc/52/28/50/352522850.db2.gz CNVBECQBENERLH-JGVFFNPUSA-N 1 3 140.230 0.451 10 30 ACEEHO C=CC[C@@H]([NH3+])[C@H]1CCN(C)C1 575522657 352522886 /nfs/dbraw/zinc/52/28/86/352522886.db2.gz BIAMNEKCTKQHPN-DTWKUNHWSA-N 1 3 154.257 0.842 10 30 ACEEHO C=CC[C@@H]([NH3+])[C@@H]1CCN(C)C1 575522659 352523022 /nfs/dbraw/zinc/52/30/22/352523022.db2.gz BIAMNEKCTKQHPN-RKDXNWHRSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C[C@@H](NC)[C@@H]1CC[N@H+](C)C1 575524058 352528085 /nfs/dbraw/zinc/52/80/85/352528085.db2.gz QIDQYBQLCDBEBG-RKDXNWHRSA-N 1 3 154.257 0.712 10 30 ACEEHO C=C[C@@H](NC)[C@@H]1CC[N@@H+](C)C1 575524058 352528088 /nfs/dbraw/zinc/52/80/88/352528088.db2.gz QIDQYBQLCDBEBG-RKDXNWHRSA-N 1 3 154.257 0.712 10 30 ACEEHO C=C[C@@H]([NH2+]C)[C@@H]1CCN(C)C1 575524058 352528090 /nfs/dbraw/zinc/52/80/90/352528090.db2.gz QIDQYBQLCDBEBG-RKDXNWHRSA-N 1 3 154.257 0.712 10 30 ACEEHO C=C[C@H](NC)[C@H]1CC[N@H+](C)C1 575524057 352528157 /nfs/dbraw/zinc/52/81/57/352528157.db2.gz QIDQYBQLCDBEBG-IUCAKERBSA-N 1 3 154.257 0.712 10 30 ACEEHO C=C[C@H](NC)[C@H]1CC[N@@H+](C)C1 575524057 352528160 /nfs/dbraw/zinc/52/81/60/352528160.db2.gz QIDQYBQLCDBEBG-IUCAKERBSA-N 1 3 154.257 0.712 10 30 ACEEHO C=C[C@H]([NH2+]C)[C@H]1CCN(C)C1 575524057 352528164 /nfs/dbraw/zinc/52/81/64/352528164.db2.gz QIDQYBQLCDBEBG-IUCAKERBSA-N 1 3 154.257 0.712 10 30 ACEEHO C=C[C@@H](NC)[C@H]1CC[N@H+](C)C1 575524056 352528433 /nfs/dbraw/zinc/52/84/33/352528433.db2.gz QIDQYBQLCDBEBG-DTWKUNHWSA-N 1 3 154.257 0.712 10 30 ACEEHO C=C[C@@H](NC)[C@H]1CC[N@@H+](C)C1 575524056 352528436 /nfs/dbraw/zinc/52/84/36/352528436.db2.gz QIDQYBQLCDBEBG-DTWKUNHWSA-N 1 3 154.257 0.712 10 30 ACEEHO C=C[C@@H]([NH2+]C)[C@H]1CCN(C)C1 575524056 352528437 /nfs/dbraw/zinc/52/84/37/352528437.db2.gz QIDQYBQLCDBEBG-DTWKUNHWSA-N 1 3 154.257 0.712 10 30 ACEEHO C=C[C@H](NC)[C@@H]1CC[N@H+](C)C1 575524055 352528474 /nfs/dbraw/zinc/52/84/74/352528474.db2.gz QIDQYBQLCDBEBG-BDAKNGLRSA-N 1 3 154.257 0.712 10 30 ACEEHO C=C[C@H](NC)[C@@H]1CC[N@@H+](C)C1 575524055 352528477 /nfs/dbraw/zinc/52/84/77/352528477.db2.gz QIDQYBQLCDBEBG-BDAKNGLRSA-N 1 3 154.257 0.712 10 30 ACEEHO C=C[C@H]([NH2+]C)[C@@H]1CCN(C)C1 575524055 352528479 /nfs/dbraw/zinc/52/84/79/352528479.db2.gz QIDQYBQLCDBEBG-BDAKNGLRSA-N 1 3 154.257 0.712 10 30 ACEEHO C#CC[C@@H]([NH3+])[C@H]1CCN(C)C1 575524452 352530179 /nfs/dbraw/zinc/53/01/79/352530179.db2.gz UWZDTRJCFHAIQD-DTWKUNHWSA-N 1 3 152.241 0.289 10 30 ACEEHO C#CC[C@H]([NH3+])[C@H]1CCN(C)C1 575524454 352530352 /nfs/dbraw/zinc/53/03/52/352530352.db2.gz UWZDTRJCFHAIQD-IUCAKERBSA-N 1 3 152.241 0.289 10 30 ACEEHO C#CC[C@H]([NH3+])[C@@H]1CCN(C)C1 575524451 352530631 /nfs/dbraw/zinc/53/06/31/352530631.db2.gz UWZDTRJCFHAIQD-BDAKNGLRSA-N 1 3 152.241 0.289 10 30 ACEEHO C#CC[C@@H]([NH3+])[C@@H]1CCN(C)C1 575524456 352530706 /nfs/dbraw/zinc/53/07/06/352530706.db2.gz UWZDTRJCFHAIQD-RKDXNWHRSA-N 1 3 152.241 0.289 10 30 ACEEHO C=C(C)[C@@H](N)[C@H]1CC[N@@H+](C)C1 575524945 352532705 /nfs/dbraw/zinc/53/27/05/352532705.db2.gz WRXGUAGBYSSYAR-DTWKUNHWSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(C)[C@@H](N)[C@H]1CC[N@H+](C)C1 575524945 352532708 /nfs/dbraw/zinc/53/27/08/352532708.db2.gz WRXGUAGBYSSYAR-DTWKUNHWSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(C)[C@@H]([NH3+])[C@H]1CCN(C)C1 575524945 352532710 /nfs/dbraw/zinc/53/27/10/352532710.db2.gz WRXGUAGBYSSYAR-DTWKUNHWSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(C)[C@H](N)[C@@H]1CC[N@@H+](C)C1 575524939 352532824 /nfs/dbraw/zinc/53/28/24/352532824.db2.gz WRXGUAGBYSSYAR-BDAKNGLRSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(C)[C@H](N)[C@@H]1CC[N@H+](C)C1 575524939 352532826 /nfs/dbraw/zinc/53/28/26/352532826.db2.gz WRXGUAGBYSSYAR-BDAKNGLRSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(C)[C@H]([NH3+])[C@@H]1CCN(C)C1 575524939 352532830 /nfs/dbraw/zinc/53/28/30/352532830.db2.gz WRXGUAGBYSSYAR-BDAKNGLRSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(C)[C@H](N)[C@H]1CC[N@@H+](C)C1 575524949 352532967 /nfs/dbraw/zinc/53/29/67/352532967.db2.gz WRXGUAGBYSSYAR-IUCAKERBSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(C)[C@H](N)[C@H]1CC[N@H+](C)C1 575524949 352532970 /nfs/dbraw/zinc/53/29/70/352532970.db2.gz WRXGUAGBYSSYAR-IUCAKERBSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(C)[C@H]([NH3+])[C@H]1CCN(C)C1 575524949 352532974 /nfs/dbraw/zinc/53/29/74/352532974.db2.gz WRXGUAGBYSSYAR-IUCAKERBSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(C)[C@@H](N)[C@@H]1CC[N@@H+](C)C1 575524950 352533043 /nfs/dbraw/zinc/53/30/43/352533043.db2.gz WRXGUAGBYSSYAR-RKDXNWHRSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(C)[C@@H](N)[C@@H]1CC[N@H+](C)C1 575524950 352533047 /nfs/dbraw/zinc/53/30/47/352533047.db2.gz WRXGUAGBYSSYAR-RKDXNWHRSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(C)[C@@H]([NH3+])[C@@H]1CCN(C)C1 575524950 352533048 /nfs/dbraw/zinc/53/30/48/352533048.db2.gz WRXGUAGBYSSYAR-RKDXNWHRSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C[C@H]([NH3+])[C@@H]1CCCN1C 575536300 352583693 /nfs/dbraw/zinc/58/36/93/352583693.db2.gz AMDVOBMYSRVESC-YUMQZZPRSA-N 1 3 140.230 0.594 10 30 ACEEHO C=C[C@@H]([NH3+])[C@@H]1CCCN1C 575536298 352583754 /nfs/dbraw/zinc/58/37/54/352583754.db2.gz AMDVOBMYSRVESC-SFYZADRCSA-N 1 3 140.230 0.594 10 30 ACEEHO C=C[C@@H]([NH3+])[C@H]1CCCN1C 575536294 352583806 /nfs/dbraw/zinc/58/38/06/352583806.db2.gz AMDVOBMYSRVESC-HTQZYQBOSA-N 1 3 140.230 0.594 10 30 ACEEHO C=C[C@H]([NH3+])[C@H]1CCCN1C 575536296 352583988 /nfs/dbraw/zinc/58/39/88/352583988.db2.gz AMDVOBMYSRVESC-JGVFFNPUSA-N 1 3 140.230 0.594 10 30 ACEEHO C=C(C)[C@H]([NH3+])[C@@H]1CCCN1C 575536611 352585103 /nfs/dbraw/zinc/58/51/03/352585103.db2.gz NTDRSWFFQXRPJH-IUCAKERBSA-N 1 3 154.257 0.984 10 30 ACEEHO C=C(C)[C@@H]([NH3+])[C@H]1CCCN1C 575536612 352585163 /nfs/dbraw/zinc/58/51/63/352585163.db2.gz NTDRSWFFQXRPJH-RKDXNWHRSA-N 1 3 154.257 0.984 10 30 ACEEHO C=C(C)[C@@H]([NH3+])[C@@H]1CCCN1C 575536609 352585209 /nfs/dbraw/zinc/58/52/09/352585209.db2.gz NTDRSWFFQXRPJH-DTWKUNHWSA-N 1 3 154.257 0.984 10 30 ACEEHO C=C(C)[C@H]([NH3+])[C@H]1CCCN1C 575536608 352585253 /nfs/dbraw/zinc/58/52/53/352585253.db2.gz NTDRSWFFQXRPJH-BDAKNGLRSA-N 1 3 154.257 0.984 10 30 ACEEHO C=C(C[NH3+])CN1CC[C@H]2C[C@H]21 575542006 352609589 /nfs/dbraw/zinc/60/95/89/352609589.db2.gz KJJYYIRZZROFOV-DTWKUNHWSA-N 1 3 152.241 0.596 10 30 ACEEHO C=C(CN)C[N@@H+]1CC[C@H]2C[C@H]21 575542006 352609592 /nfs/dbraw/zinc/60/95/92/352609592.db2.gz KJJYYIRZZROFOV-DTWKUNHWSA-N 1 3 152.241 0.596 10 30 ACEEHO C=C(CN)C[N@H+]1CC[C@H]2C[C@H]21 575542006 352609595 /nfs/dbraw/zinc/60/95/95/352609595.db2.gz KJJYYIRZZROFOV-DTWKUNHWSA-N 1 3 152.241 0.596 10 30 ACEEHO C=C(C[NH3+])CN1CC[C@@H]2C[C@@H]21 575542005 352609836 /nfs/dbraw/zinc/60/98/36/352609836.db2.gz KJJYYIRZZROFOV-BDAKNGLRSA-N 1 3 152.241 0.596 10 30 ACEEHO C=C(CN)C[N@@H+]1CC[C@@H]2C[C@@H]21 575542005 352609839 /nfs/dbraw/zinc/60/98/39/352609839.db2.gz KJJYYIRZZROFOV-BDAKNGLRSA-N 1 3 152.241 0.596 10 30 ACEEHO C=C(CN)C[N@H+]1CC[C@@H]2C[C@@H]21 575542005 352609842 /nfs/dbraw/zinc/60/98/42/352609842.db2.gz KJJYYIRZZROFOV-BDAKNGLRSA-N 1 3 152.241 0.596 10 30 ACEEHO C=C(CN)C[N@H+]1CCC1(C)C 575544330 352617481 /nfs/dbraw/zinc/61/74/81/352617481.db2.gz DARKADVGWBNQFI-UHFFFAOYSA-N 1 3 154.257 0.986 10 30 ACEEHO C=C(CN)C[N@@H+]1CCC1(C)C 575544330 352617485 /nfs/dbraw/zinc/61/74/85/352617485.db2.gz DARKADVGWBNQFI-UHFFFAOYSA-N 1 3 154.257 0.986 10 30 ACEEHO C#CCCN1CCC(C)([NH3+])CC1 575570700 352726868 /nfs/dbraw/zinc/72/68/68/352726868.db2.gz TVPADZIOYQNJKE-UHFFFAOYSA-N 1 3 166.268 0.823 10 30 ACEEHO C#C[C@H](CC)[N@@H+]1C[C@@H](N)C[C@@H]1C 575591799 352833697 /nfs/dbraw/zinc/83/36/97/352833697.db2.gz VJLYTSXRMQPBDH-LPEHRKFASA-N 1 3 166.268 0.820 10 30 ACEEHO C#C[C@H](CC)[N@H+]1C[C@@H](N)C[C@@H]1C 575591799 352833698 /nfs/dbraw/zinc/83/36/98/352833698.db2.gz VJLYTSXRMQPBDH-LPEHRKFASA-N 1 3 166.268 0.820 10 30 ACEEHO C#C[C@H](CC)[N@@H+]1C[C@H](N)C[C@@H]1C 575591794 352833798 /nfs/dbraw/zinc/83/37/98/352833798.db2.gz VJLYTSXRMQPBDH-IVZWLZJFSA-N 1 3 166.268 0.820 10 30 ACEEHO C#C[C@H](CC)[N@H+]1C[C@H](N)C[C@@H]1C 575591794 352833799 /nfs/dbraw/zinc/83/37/99/352833799.db2.gz VJLYTSXRMQPBDH-IVZWLZJFSA-N 1 3 166.268 0.820 10 30 ACEEHO C#C[C@H](CC)[N@@H+]1C[C@@H](N)C[C@H]1C 575591797 352833811 /nfs/dbraw/zinc/83/38/11/352833811.db2.gz VJLYTSXRMQPBDH-KXUCPTDWSA-N 1 3 166.268 0.820 10 30 ACEEHO C#C[C@H](CC)[N@H+]1C[C@@H](N)C[C@H]1C 575591797 352833813 /nfs/dbraw/zinc/83/38/13/352833813.db2.gz VJLYTSXRMQPBDH-KXUCPTDWSA-N 1 3 166.268 0.820 10 30 ACEEHO C#C[C@H](CC)[N@@H+]1C[C@H](N)C[C@H]1C 575591802 352833932 /nfs/dbraw/zinc/83/39/32/352833932.db2.gz VJLYTSXRMQPBDH-OPRDCNLKSA-N 1 3 166.268 0.820 10 30 ACEEHO C#C[C@H](CC)[N@H+]1C[C@H](N)C[C@H]1C 575591802 352833934 /nfs/dbraw/zinc/83/39/34/352833934.db2.gz VJLYTSXRMQPBDH-OPRDCNLKSA-N 1 3 166.268 0.820 10 30 ACEEHO C=C(CN)C[N@H+]1C[C@H](C)[C@H]1C 575595181 352853435 /nfs/dbraw/zinc/85/34/35/352853435.db2.gz WWDKYGUWWMLKRL-DTWKUNHWSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(CN)C[N@@H+]1C[C@H](C)[C@H]1C 575595181 352853438 /nfs/dbraw/zinc/85/34/38/352853438.db2.gz WWDKYGUWWMLKRL-DTWKUNHWSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(CN)C[N@H+]1C[C@@H](C)[C@H]1C 575595183 352853450 /nfs/dbraw/zinc/85/34/50/352853450.db2.gz WWDKYGUWWMLKRL-RKDXNWHRSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(CN)C[N@@H+]1C[C@@H](C)[C@H]1C 575595183 352853453 /nfs/dbraw/zinc/85/34/53/352853453.db2.gz WWDKYGUWWMLKRL-RKDXNWHRSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(CN)C[N@H+]1C[C@H](C)[C@@H]1C 575595182 352853805 /nfs/dbraw/zinc/85/38/05/352853805.db2.gz WWDKYGUWWMLKRL-IUCAKERBSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(CN)C[N@@H+]1C[C@H](C)[C@@H]1C 575595182 352853808 /nfs/dbraw/zinc/85/38/08/352853808.db2.gz WWDKYGUWWMLKRL-IUCAKERBSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(CN)C[N@H+]1C[C@@H](C)[C@@H]1C 575595180 352853966 /nfs/dbraw/zinc/85/39/66/352853966.db2.gz WWDKYGUWWMLKRL-BDAKNGLRSA-N 1 3 154.257 0.842 10 30 ACEEHO C=C(CN)C[N@@H+]1C[C@@H](C)[C@@H]1C 575595180 352853967 /nfs/dbraw/zinc/85/39/67/352853967.db2.gz WWDKYGUWWMLKRL-BDAKNGLRSA-N 1 3 154.257 0.842 10 30 ACEEHO C#C[C@@H](N)C1CC[NH+](C)CC1 165463537 371678351 /nfs/dbraw/zinc/67/83/51/371678351.db2.gz KJPPFQKAKULBBS-SECBINFHSA-N 1 3 152.241 0.289 10 30 ACEEHO C#C[C@@H]([NH3+])C1CCN(C)CC1 165463537 371678355 /nfs/dbraw/zinc/67/83/55/371678355.db2.gz KJPPFQKAKULBBS-SECBINFHSA-N 1 3 152.241 0.289 10 30 ACEEHO C#C[C@H](N)C1CC[NH+](C)CC1 165463420 371678492 /nfs/dbraw/zinc/67/84/92/371678492.db2.gz KJPPFQKAKULBBS-VIFPVBQESA-N 1 3 152.241 0.289 10 30 ACEEHO C#C[C@H]([NH3+])C1CCN(C)CC1 165463420 371678493 /nfs/dbraw/zinc/67/84/93/371678493.db2.gz KJPPFQKAKULBBS-VIFPVBQESA-N 1 3 152.241 0.289 10 30 ACEEHO C=CC[C@H](C)[NH2+][C@H]1CCNC1 169128965 371684801 /nfs/dbraw/zinc/68/48/01/371684801.db2.gz YQBAJZCYXAKEOZ-IUCAKERBSA-N 1 3 154.257 0.903 10 30 ACEEHO C=CC[C@H](C)[NH2+][C@@H]1CCNC1 169128827 371684930 /nfs/dbraw/zinc/68/49/30/371684930.db2.gz YQBAJZCYXAKEOZ-DTWKUNHWSA-N 1 3 154.257 0.903 10 30 ACEEHO C=CC[C@@H](C)[NH2+][C@@H]1CCNC1 169128893 371685076 /nfs/dbraw/zinc/68/50/76/371685076.db2.gz YQBAJZCYXAKEOZ-RKDXNWHRSA-N 1 3 154.257 0.903 10 30 ACEEHO C=CC[C@@H](C)[NH2+][C@H]1CCNC1 169129042 371685092 /nfs/dbraw/zinc/68/50/92/371685092.db2.gz YQBAJZCYXAKEOZ-BDAKNGLRSA-N 1 3 154.257 0.903 10 30 ACEEHO C=CCCN1CC[C@H]([NH3+])[C@@H]1C 307583218 375472142 /nfs/dbraw/zinc/47/21/42/375472142.db2.gz XWEOYQOIOVGMAP-IUCAKERBSA-N 1 3 154.257 0.984 10 30 ACEEHO C#C[C@H]([NH2+]C)[C@H]1CCN(C)C1 575454363 375548606 /nfs/dbraw/zinc/54/86/06/375548606.db2.gz QXTQLOJLZOJOQG-IUCAKERBSA-N 1 3 152.241 0.159 10 30 ACEEHO C#C[C@@H]([NH2+]C)[C@@H]1CCN(C)C1 575454364 375548634 /nfs/dbraw/zinc/54/86/34/375548634.db2.gz QXTQLOJLZOJOQG-RKDXNWHRSA-N 1 3 152.241 0.159 10 30 ACEEHO C#C[C@@H]([NH2+]C)[C@H]1CCN(C)C1 575454361 375548699 /nfs/dbraw/zinc/54/86/99/375548699.db2.gz QXTQLOJLZOJOQG-DTWKUNHWSA-N 1 3 152.241 0.159 10 30 ACEEHO C=CCN(C)CCOCC[NH3+] 131439173 409487119 /nfs/dbraw/zinc/48/71/19/409487119.db2.gz DXZXNKYFYKAAPL-UHFFFAOYSA-N 1 3 158.245 0.080 10 30 ACEEHO C=CCCN1CCC[C@H]1C[NH3+] 133246406 409494403 /nfs/dbraw/zinc/49/44/03/409494403.db2.gz YDXSSHNLUZUKCU-VIFPVBQESA-N 1 3 154.257 0.986 10 30 ACEEHO C=CCCC[NH2+][C@@H]1CCNC1 307879358 409674171 /nfs/dbraw/zinc/67/41/71/409674171.db2.gz QKUUTKDJGLEHGI-SECBINFHSA-N 1 3 154.257 0.904 10 30 ACEEHO C=CCCC[NH2+][C@H]1CCNC1 307879360 409674679 /nfs/dbraw/zinc/67/46/79/409674679.db2.gz QKUUTKDJGLEHGI-VIFPVBQESA-N 1 3 154.257 0.904 10 30 ACEEHO C=CCN(C)C[C@@H]1CCC2(C[NH2+]C2)O1 662272645 409706401 /nfs/dbraw/zinc/70/64/01/409706401.db2.gz HJQRNTKGVDQOAE-JTQLQIEISA-N 1 3 196.294 0.625 10 30 ACEEHO C=CCN(C)C[C@H]1CCC2(C[NH2+]C2)O1 662272648 409706566 /nfs/dbraw/zinc/70/65/66/409706566.db2.gz HJQRNTKGVDQOAE-SNVBAGLBSA-N 1 3 196.294 0.625 10 30 ACEEHO C=CCCN1CC2CC1(C[NH3+])C2 662307190 409715521 /nfs/dbraw/zinc/71/55/21/409715521.db2.gz JFINDUNGULMGLK-UHFFFAOYSA-N 1 3 166.268 0.986 10 30 ACEEHO C=CCC[C@H](C)NC[C@H]1C[NH2+]C[C@@H]1O 308902947 409758806 /nfs/dbraw/zinc/75/88/06/409758806.db2.gz JMGHUMNVOKGSPU-AXFHLTTASA-N 1 3 198.310 0.511 10 30 ACEEHO C=CCC[C@H](C)[NH2+]C[C@H]1CNC[C@@H]1O 308902947 409758815 /nfs/dbraw/zinc/75/88/15/409758815.db2.gz JMGHUMNVOKGSPU-AXFHLTTASA-N 1 3 198.310 0.511 10 30 ACEEHO C=CCC[C@H](C)NC[C@@H]1C[NH2+]C[C@@H]1O 308902949 409759393 /nfs/dbraw/zinc/75/93/93/409759393.db2.gz JMGHUMNVOKGSPU-DCAQKATOSA-N 1 3 198.310 0.511 10 30 ACEEHO C=CCC[C@H](C)[NH2+]C[C@@H]1CNC[C@@H]1O 308902949 409759401 /nfs/dbraw/zinc/75/94/01/409759401.db2.gz JMGHUMNVOKGSPU-DCAQKATOSA-N 1 3 198.310 0.511 10 30 ACEEHO C=CCC[C@H](C)NC[C@H]1C[NH2+]C[C@H]1O 308902954 409759469 /nfs/dbraw/zinc/75/94/69/409759469.db2.gz JMGHUMNVOKGSPU-HBNTYKKESA-N 1 3 198.310 0.511 10 30 ACEEHO C=CCC[C@H](C)[NH2+]C[C@H]1CNC[C@H]1O 308902954 409759475 /nfs/dbraw/zinc/75/94/75/409759475.db2.gz JMGHUMNVOKGSPU-HBNTYKKESA-N 1 3 198.310 0.511 10 30 ACEEHO C=CCC[C@H](C)NC[C@@H]1C[NH2+]C[C@H]1O 308902951 409759487 /nfs/dbraw/zinc/75/94/87/409759487.db2.gz JMGHUMNVOKGSPU-GARJFASQSA-N 1 3 198.310 0.511 10 30 ACEEHO C=CCC[C@H](C)[NH2+]C[C@@H]1CNC[C@H]1O 308902951 409759493 /nfs/dbraw/zinc/75/94/93/409759493.db2.gz JMGHUMNVOKGSPU-GARJFASQSA-N 1 3 198.310 0.511 10 30 ACEEHO C=CCC[NH2+][C@@H](C)C1CNC1 665237563 409852509 /nfs/dbraw/zinc/85/25/09/409852509.db2.gz DLDFQXHHSFMWAR-QMMMGPOBSA-N 1 3 154.257 0.760 10 30 ACEEHO C=CCC[NH2+][C@H](C)C1CNC1 665237562 409854301 /nfs/dbraw/zinc/85/43/01/409854301.db2.gz DLDFQXHHSFMWAR-MRVPVSSYSA-N 1 3 154.257 0.760 10 30 ACEEHO C=CCOCCC[NH2+][C@H](C)C1CNC1 665263560 409859888 /nfs/dbraw/zinc/85/98/88/409859888.db2.gz PDIXDQHZCOUBLE-SNVBAGLBSA-N 1 3 198.310 0.777 10 30 ACEEHO C=CCOCCCN[C@H](C)C1C[NH2+]C1 665263560 409859895 /nfs/dbraw/zinc/85/98/95/409859895.db2.gz PDIXDQHZCOUBLE-SNVBAGLBSA-N 1 3 198.310 0.777 10 30 ACEEHO C=CCOCCC[NH2+]C1CCNCC1 665263501 409860999 /nfs/dbraw/zinc/86/09/99/409860999.db2.gz NIRKKGLLVQEAFO-UHFFFAOYSA-N 1 3 198.310 0.921 10 30 ACEEHO C=CCOCCCNC1CC[NH2+]CC1 665263501 409861007 /nfs/dbraw/zinc/86/10/07/409861007.db2.gz NIRKKGLLVQEAFO-UHFFFAOYSA-N 1 3 198.310 0.921 10 30 ACEEHO C=CCOCCC[NH2+][C@@H](C)C1CNC1 665263559 409861767 /nfs/dbraw/zinc/86/17/67/409861767.db2.gz PDIXDQHZCOUBLE-JTQLQIEISA-N 1 3 198.310 0.777 10 30 ACEEHO C=CCOCCCN[C@@H](C)C1C[NH2+]C1 665263559 409861776 /nfs/dbraw/zinc/86/17/76/409861776.db2.gz PDIXDQHZCOUBLE-JTQLQIEISA-N 1 3 198.310 0.777 10 30 ACEEHO C=CCOCCN[C@@H]1CCC[NH2+]CC1 388703249 409960928 /nfs/dbraw/zinc/96/09/28/409960928.db2.gz OZZUWZDLCXHCRF-LLVKDONJSA-N 1 3 198.310 0.921 10 30 ACEEHO C=CCOCCN[C@H]1CCC[NH2+]CC1 388703250 409961020 /nfs/dbraw/zinc/96/10/20/409961020.db2.gz OZZUWZDLCXHCRF-NSHDSACASA-N 1 3 198.310 0.921 10 30 ACEEHO C#C[C@H]([NH2+]C)[C@@H]1CCN(C)C1 575454352 410056238 /nfs/dbraw/zinc/05/62/38/410056238.db2.gz QXTQLOJLZOJOQG-BDAKNGLRSA-N 1 3 152.241 0.159 10 30 ACEEHO C[C@H](S)C[NH2+]CCCN 33900941 572043740 /nfs/dbraw/zinc/04/37/40/572043740.db2.gz ISCBSCQIKBVQJB-LURJTMIESA-N 1 3 148.275 0.243 10 30 ACEEHO C=C(CC[NH3+])CN1CCN(C)CC1 258241808 573237013 /nfs/dbraw/zinc/23/70/13/573237013.db2.gz QBGQXDAUOWGLLF-UHFFFAOYSA-N 1 3 183.299 0.139 10 30 ACEEHO C=C(CN)[C@@H]1CCC[N@H+]1CC 258244265 573237229 /nfs/dbraw/zinc/23/72/29/573237229.db2.gz QFULGMPQPWXKFL-VIFPVBQESA-N 1 3 154.257 0.986 10 30 ACEEHO C=C(CN)[C@@H]1CCC[N@@H+]1CC 258244265 573237234 /nfs/dbraw/zinc/23/72/34/573237234.db2.gz QFULGMPQPWXKFL-VIFPVBQESA-N 1 3 154.257 0.986 10 30 ACEEHO C=CCO[C@H](C)CNC1CC[NH2+]CC1 308535323 573272394 /nfs/dbraw/zinc/27/23/94/573272394.db2.gz LCPFOHODMNEZEM-SNVBAGLBSA-N 1 3 198.310 0.919 10 30 ACEEHO C=CCO[C@H](C)C[NH2+]C1CCNCC1 308535323 573272400 /nfs/dbraw/zinc/27/24/00/573272400.db2.gz LCPFOHODMNEZEM-SNVBAGLBSA-N 1 3 198.310 0.919 10 30 ACEEHO CCN1CCC[C@H]1C#CC[NH2+]C 258273710 573272298 /nfs/dbraw/zinc/27/22/98/573272298.db2.gz SBEVRFKQEWWONX-SNVBAGLBSA-N 1 3 166.268 0.694 10 30 ACEEHO C=CCO[C@@H](C)CNC1CC[NH2+]CC1 308535322 573273417 /nfs/dbraw/zinc/27/34/17/573273417.db2.gz LCPFOHODMNEZEM-JTQLQIEISA-N 1 3 198.310 0.919 10 30 ACEEHO C=CCO[C@@H](C)C[NH2+]C1CCNCC1 308535322 573273422 /nfs/dbraw/zinc/27/34/22/573273422.db2.gz LCPFOHODMNEZEM-JTQLQIEISA-N 1 3 198.310 0.919 10 30 ACEEHO C=C(C[NH3+])[C@H]1CCCCN1C 258273890 573273664 /nfs/dbraw/zinc/27/36/64/573273664.db2.gz SDSYZBWRUSUDOK-SECBINFHSA-N 1 3 154.257 0.986 10 30 ACEEHO C=C(CN)[C@H]1CCCC[N@H+]1C 258273890 573273668 /nfs/dbraw/zinc/27/36/68/573273668.db2.gz SDSYZBWRUSUDOK-SECBINFHSA-N 1 3 154.257 0.986 10 30 ACEEHO C=C(CN)[C@H]1CCCC[N@@H+]1C 258273890 573273672 /nfs/dbraw/zinc/27/36/72/573273672.db2.gz SDSYZBWRUSUDOK-SECBINFHSA-N 1 3 154.257 0.986 10 30 ACEEHO CN(C)CC#CC1([NH3+])CC1 238325352 573291657 /nfs/dbraw/zinc/29/16/57/573291657.db2.gz QMBSMAYBUJTUMH-UHFFFAOYSA-N 1 3 138.214 0.043 10 30 ACEEHO CC(C)[N@@H+]1CCC[C@@H]1C#CCN 257996761 573295739 /nfs/dbraw/zinc/29/57/39/573295739.db2.gz ABCYJIAIKXVVID-JTQLQIEISA-N 1 3 166.268 0.821 10 30 ACEEHO CC(C)[N@H+]1CCC[C@@H]1C#CCN 257996761 573295743 /nfs/dbraw/zinc/29/57/43/573295743.db2.gz ABCYJIAIKXVVID-JTQLQIEISA-N 1 3 166.268 0.821 10 30 ACEEHO C=C(CN)[C@@H]1CCC[N@H+]1C 257996820 573295908 /nfs/dbraw/zinc/29/59/08/573295908.db2.gz ACGPJQMWFIOLFA-QMMMGPOBSA-N 1 3 140.230 0.596 10 30 ACEEHO C=C(CN)[C@@H]1CCC[N@@H+]1C 257996820 573295915 /nfs/dbraw/zinc/29/59/15/573295915.db2.gz ACGPJQMWFIOLFA-QMMMGPOBSA-N 1 3 140.230 0.596 10 30 ACEEHO C=C(C[NH3+])[C@@H]1CCCN1C 257996820 573295920 /nfs/dbraw/zinc/29/59/20/573295920.db2.gz ACGPJQMWFIOLFA-QMMMGPOBSA-N 1 3 140.230 0.596 10 30 ACEEHO CC[N@@H+]1CCC[C@H]1CC#CCN 258286111 573299137 /nfs/dbraw/zinc/29/91/37/573299137.db2.gz SWGAYFWDODDIIH-SNVBAGLBSA-N 1 3 166.268 0.823 10 30 ACEEHO CC[N@H+]1CCC[C@H]1CC#CCN 258286111 573299144 /nfs/dbraw/zinc/29/91/44/573299144.db2.gz SWGAYFWDODDIIH-SNVBAGLBSA-N 1 3 166.268 0.823 10 30 ACEEHO C[N@@H+]1CCCC[C@@H]1CC#CCN 258001084 573314650 /nfs/dbraw/zinc/31/46/50/573314650.db2.gz ALQCRUYSSXCTJM-JTQLQIEISA-N 1 3 166.268 0.823 10 30 ACEEHO C[N@H+]1CCCC[C@@H]1CC#CCN 258001084 573314658 /nfs/dbraw/zinc/31/46/58/573314658.db2.gz ALQCRUYSSXCTJM-JTQLQIEISA-N 1 3 166.268 0.823 10 30 ACEEHO CC[N@@H+]1CC[C@H](C#CCN)C1 258308023 573342554 /nfs/dbraw/zinc/34/25/54/573342554.db2.gz VHHLGXYWGWEQDB-VIFPVBQESA-N 1 3 152.241 0.290 10 30 ACEEHO CC[N@H+]1CC[C@H](C#CCN)C1 258308023 573342562 /nfs/dbraw/zinc/34/25/62/573342562.db2.gz VHHLGXYWGWEQDB-VIFPVBQESA-N 1 3 152.241 0.290 10 30 ACEEHO CC[N@@H+]1CC[C@@H](CC#CCN)C1 258294393 573357570 /nfs/dbraw/zinc/35/75/70/573357570.db2.gz UDVOJLRGWWUAPY-SNVBAGLBSA-N 1 3 166.268 0.680 10 30 ACEEHO CC[N@H+]1CC[C@@H](CC#CCN)C1 258294393 573357575 /nfs/dbraw/zinc/35/75/75/573357575.db2.gz UDVOJLRGWWUAPY-SNVBAGLBSA-N 1 3 166.268 0.680 10 30 ACEEHO CC(C)(C)NCCNC(=[NH2+])NC1CC1 308889497 573366487 /nfs/dbraw/zinc/36/64/87/573366487.db2.gz WAEUTYSECRXZNV-UHFFFAOYSA-N 1 3 198.314 0.441 10 30 ACEEHO C=C(CN(C)C)CN1CC[NH2+]CC1 258333780 573379384 /nfs/dbraw/zinc/37/93/84/573379384.db2.gz XFDTYSCQPIMAKU-UHFFFAOYSA-N 1 3 183.299 0.009 10 30 ACEEHO C=C(C[NH2+]C)[C@H]1CCCCN1 258333645 573384266 /nfs/dbraw/zinc/38/42/66/573384266.db2.gz XCYJCVKVAJCJJQ-SECBINFHSA-N 1 3 154.257 0.904 10 30 ACEEHO C=C(C[NH2+]C)[C@@H]1CCCCN1 258333647 573384310 /nfs/dbraw/zinc/38/43/10/573384310.db2.gz XCYJCVKVAJCJJQ-VIFPVBQESA-N 1 3 154.257 0.904 10 30 ACEEHO C[N@@H+]1CC[C@@H](CC#CCN)C1 258338666 573416669 /nfs/dbraw/zinc/41/66/69/573416669.db2.gz XNOLKLXWABJPOZ-SECBINFHSA-N 1 3 152.241 0.290 10 30 ACEEHO C[N@H+]1CC[C@@H](CC#CCN)C1 258338666 573416673 /nfs/dbraw/zinc/41/66/73/573416673.db2.gz XNOLKLXWABJPOZ-SECBINFHSA-N 1 3 152.241 0.290 10 30 ACEEHO CO[C@H]1CCC[C@H]1N(C)CC#CC[NH3+] 717426957 573457264 /nfs/dbraw/zinc/45/72/64/573457264.db2.gz NZBBNXBDSDAGBD-MNOVXSKESA-N 1 3 196.294 0.448 10 30 ACEEHO CCN(CC#CC[NH3+])[C@H]1CCCOC1 717437180 573457423 /nfs/dbraw/zinc/45/74/23/573457423.db2.gz KEPDAOBHFDGBEV-NSHDSACASA-N 1 3 196.294 0.449 10 30 ACEEHO C=C(CC[NH2+]C)CN1CCN(C)CC1 258360623 573457622 /nfs/dbraw/zinc/45/76/22/573457622.db2.gz ZFPXYKCEJDOWMX-UHFFFAOYSA-N 1 3 197.326 0.400 10 30 ACEEHO C[C@@H]1O[C@H](C)C[C@H]1C[NH2+]CC#CCN 717428115 573457667 /nfs/dbraw/zinc/45/76/67/573457667.db2.gz ZVNNNXCZMJMSAM-VWYCJHECSA-N 1 3 196.294 0.352 10 30 ACEEHO CN1CCC[C@H]1C#CC[NH3+] 258360652 573457702 /nfs/dbraw/zinc/45/77/02/573457702.db2.gz ZGRYUKWATYAEKO-MRVPVSSYSA-N 1 3 138.214 0.043 10 30 ACEEHO CC[C@@]1(C)C[C@@H]1[NH2+]CC#CCN 717442444 573467890 /nfs/dbraw/zinc/46/78/90/573467890.db2.gz OBQMRSSWIHBDBC-UWVGGRQHSA-N 1 3 166.268 0.727 10 30 ACEEHO CC[C@@]1(C)C[C@@H]1NCC#CC[NH3+] 717442444 573467893 /nfs/dbraw/zinc/46/78/93/573467893.db2.gz OBQMRSSWIHBDBC-UWVGGRQHSA-N 1 3 166.268 0.727 10 30 ACEEHO CC[C@H](C)[NH2+]CC#CCN 717442575 573467985 /nfs/dbraw/zinc/46/79/85/573467985.db2.gz PNGFTTKXOSYLMP-QMMMGPOBSA-N 1 3 140.230 0.337 10 30 ACEEHO CCCN(C)CC#CC[NH3+] 717443033 573468482 /nfs/dbraw/zinc/46/84/82/573468482.db2.gz SIYXNAPJIHLEBV-UHFFFAOYSA-N 1 3 140.230 0.290 10 30 ACEEHO CC[C@@H](C)[C@H](CNCC#CC[NH3+])OC 717443834 573469575 /nfs/dbraw/zinc/46/95/75/573469575.db2.gz MWEQRJHSRRCOKY-MNOVXSKESA-N 1 3 198.310 0.599 10 30 ACEEHO CC[C@H](C)[C@H](CNCC#CC[NH3+])OC 717443835 573470640 /nfs/dbraw/zinc/47/06/40/573470640.db2.gz MWEQRJHSRRCOKY-QWRGUYRKSA-N 1 3 198.310 0.599 10 30 ACEEHO CC[C@H](C)[C@@H](CNCC#CC[NH3+])OC 717443836 573470907 /nfs/dbraw/zinc/47/09/07/573470907.db2.gz MWEQRJHSRRCOKY-WDEREUQCSA-N 1 3 198.310 0.599 10 30 ACEEHO [NH3+]CC#CCN1CCC[C@]12CCOC2 717449989 573475604 /nfs/dbraw/zinc/47/56/04/573475604.db2.gz VPRWTATXCIOLQH-LLVKDONJSA-N 1 3 194.278 0.203 10 30 ACEEHO [NH3+]CC#CCN1CCC[C@@]12CCOC2 717449991 573479341 /nfs/dbraw/zinc/47/93/41/573479341.db2.gz VPRWTATXCIOLQH-NSHDSACASA-N 1 3 194.278 0.203 10 30 ACEEHO C#C[C@H](C)[C@@H](N)C#C[C@@H]([NH3+])CC=C 238406872 573491196 /nfs/dbraw/zinc/49/11/96/573491196.db2.gz POJXSVKFCBQKOR-DCAQKATOSA-N 1 3 176.263 0.490 10 30 ACEEHO C[C@H]1CC[C@H]([NH2+]CC#CCN)C1 717456387 573491242 /nfs/dbraw/zinc/49/12/42/573491242.db2.gz BFZUCVHUGVTINC-UWVGGRQHSA-N 1 3 166.268 0.727 10 30 ACEEHO C[C@@H]1CC[C@H]([NH2+]CC#CCN)C1 717456392 573491253 /nfs/dbraw/zinc/49/12/53/573491253.db2.gz BFZUCVHUGVTINC-ZJUUUORDSA-N 1 3 166.268 0.727 10 30 ACEEHO C[C@H](C[NH2+]CC#CCN)C1CC1 717457039 573500079 /nfs/dbraw/zinc/50/00/79/573500079.db2.gz MZWYAXAKYXZGEN-SECBINFHSA-N 1 3 166.268 0.584 10 30 ACEEHO CCN(CC#CCN)CCC[NH+](C)C 717457136 573500139 /nfs/dbraw/zinc/50/01/39/573500139.db2.gz OFYBHONXAIBVLL-UHFFFAOYSA-N 1 3 197.326 0.222 10 30 ACEEHO CN(CC#CC[NH3+])C[C@H]1CCCOC1 717456862 573500197 /nfs/dbraw/zinc/50/01/97/573500197.db2.gz LYQZHDSKQPACSG-LLVKDONJSA-N 1 3 196.294 0.307 10 30 ACEEHO CN(CC#CC[NH3+])C[C@@H]1CCCOC1 717456863 573500265 /nfs/dbraw/zinc/50/02/65/573500265.db2.gz LYQZHDSKQPACSG-NSHDSACASA-N 1 3 196.294 0.307 10 30 ACEEHO C#CCN(CC1CC1)C[C@H](C)C[NH3+] 130246464 573500497 /nfs/dbraw/zinc/50/04/97/573500497.db2.gz KSSQPQFOWPLXQT-SNVBAGLBSA-N 1 3 180.295 0.926 10 30 ACEEHO C[N@H+](CC#CCN)CC1CCC1 717457623 573500683 /nfs/dbraw/zinc/50/06/83/573500683.db2.gz XEKAQNMMGKBGRI-UHFFFAOYSA-N 1 3 166.268 0.680 10 30 ACEEHO C[N@@H+](CC#CCN)CC1CCC1 717457623 573500685 /nfs/dbraw/zinc/50/06/85/573500685.db2.gz XEKAQNMMGKBGRI-UHFFFAOYSA-N 1 3 166.268 0.680 10 30 ACEEHO COCC1(C[NH2+]CC#CCN)CCC1 717457401 573500804 /nfs/dbraw/zinc/50/08/04/573500804.db2.gz SOJHFMWIYFDVQT-UHFFFAOYSA-N 1 3 196.294 0.355 10 30 ACEEHO C#CCN(CC)C[C@H]1OCC[C@@H]1C[NH3+] 715302134 573536865 /nfs/dbraw/zinc/53/68/65/573536865.db2.gz RHUCKBDVKBFVHL-GHMZBOCLSA-N 1 3 196.294 0.305 10 30 ACEEHO C#CCN(CC)C[C@@H]1OCC[C@@H]1C[NH3+] 715302135 573537014 /nfs/dbraw/zinc/53/70/14/573537014.db2.gz RHUCKBDVKBFVHL-MNOVXSKESA-N 1 3 196.294 0.305 10 30 ACEEHO NCC#CC[NH2+][C@H]1C[C@H]1C1CC1 717485269 573565631 /nfs/dbraw/zinc/56/56/31/573565631.db2.gz JDQWOPBYLWFISP-UWVGGRQHSA-N 1 3 164.252 0.337 10 30 ACEEHO NCC#CC[NH2+][C@@H]1C[C@@H]1C1CC1 717485267 573568463 /nfs/dbraw/zinc/56/84/63/573568463.db2.gz JDQWOPBYLWFISP-NXEZZACHSA-N 1 3 164.252 0.337 10 30 ACEEHO CN(CC#CC[NH3+])C[C@@H]1CCSC1 717486378 573568952 /nfs/dbraw/zinc/56/89/52/573568952.db2.gz UWIKAFUSQMCQBH-JTQLQIEISA-N 1 3 198.335 0.633 10 30 ACEEHO CN(CC#CC[NH3+])C[C@H]1CCSC1 717486380 573569014 /nfs/dbraw/zinc/56/90/14/573569014.db2.gz UWIKAFUSQMCQBH-SNVBAGLBSA-N 1 3 198.335 0.633 10 30 ACEEHO C#CC[N@@H+](CCC)C[C@H]1COC[C@@H]1N 130445029 573586440 /nfs/dbraw/zinc/58/64/40/573586440.db2.gz OVEPPSKVHKMDCV-QWRGUYRKSA-N 1 3 196.294 0.305 10 30 ACEEHO C#CC[N@H+](CCC)C[C@H]1COC[C@@H]1N 130445029 573586446 /nfs/dbraw/zinc/58/64/46/573586446.db2.gz OVEPPSKVHKMDCV-QWRGUYRKSA-N 1 3 196.294 0.305 10 30 ACEEHO C[N@@H+]1CC[C@H](C(C)(C)CNCC=O)C1 258848004 573656719 /nfs/dbraw/zinc/65/67/19/573656719.db2.gz IRJGKHMMBREIRB-JTQLQIEISA-N 1 3 198.310 0.753 10 30 ACEEHO C[N@H+]1CC[C@H](C(C)(C)CNCC=O)C1 258848004 573656725 /nfs/dbraw/zinc/65/67/25/573656725.db2.gz IRJGKHMMBREIRB-JTQLQIEISA-N 1 3 198.310 0.753 10 30 ACEEHO C[NH+]1CCC(CC#CCN)CC1 258080886 573656865 /nfs/dbraw/zinc/65/68/65/573656865.db2.gz FVCWGMDGAPDQPE-UHFFFAOYSA-N 1 3 166.268 0.680 10 30 ACEEHO N#Cc1cccc(NC(CN)C[NH3+])c1 306671879 573682440 /nfs/dbraw/zinc/68/24/40/573682440.db2.gz ZQEPWSPKOKLZST-UHFFFAOYSA-N 1 3 190.250 0.256 10 30 ACEEHO C#CCSCCN[C@@H](C)C1C[NH2+]C1 686249523 573686365 /nfs/dbraw/zinc/68/63/65/573686365.db2.gz JUKWRCMRHIKAOE-VIFPVBQESA-N 1 3 198.335 0.550 10 30 ACEEHO C#CCSCC[NH2+][C@@H](C)C1CNC1 686249523 573686374 /nfs/dbraw/zinc/68/63/74/573686374.db2.gz JUKWRCMRHIKAOE-VIFPVBQESA-N 1 3 198.335 0.550 10 30 ACEEHO C=CCN(C)C[C@H]1[C@H](C[NH3+])C1(F)F 715172246 573697999 /nfs/dbraw/zinc/69/79/99/573697999.db2.gz AILJRPIRHYMEEM-YUMQZZPRSA-N 1 3 190.237 0.944 10 30 ACEEHO C[C@H]1C[C@H](C[NH3+])CN1CCCC#N 126954842 573731256 /nfs/dbraw/zinc/73/12/56/573731256.db2.gz LQUJQXNUDQOMQE-VHSXEESVSA-N 1 3 181.283 0.959 10 30 ACEEHO NCC#Cc1ccccc1C#CC[NH3+] 143234692 573739195 /nfs/dbraw/zinc/73/91/95/573739195.db2.gz FIFLGXQYGFRGPT-UHFFFAOYSA-N 1 3 184.242 0.307 10 30 ACEEHO C#CCN(CC=C)C[C@@H](C)C1C[NH2+]C1 308705313 573750837 /nfs/dbraw/zinc/75/08/37/573750837.db2.gz WPHYTYHCGRZJMF-LLVKDONJSA-N 1 3 192.306 0.963 10 30 ACEEHO C=CCN[C@]1(C[NH3+])C[C@@H](C)N(C)C1 127051294 573754655 /nfs/dbraw/zinc/75/46/55/573754655.db2.gz UWMHTFHTZVGITB-ZJUUUORDSA-N 1 3 183.299 0.184 10 30 ACEEHO C=CC[NH2+][C@]1(CN)C[C@@H](C)N(C)C1 127051294 573754659 /nfs/dbraw/zinc/75/46/59/573754659.db2.gz UWMHTFHTZVGITB-ZJUUUORDSA-N 1 3 183.299 0.184 10 30 ACEEHO C[N@@H+]1CC[C@@H](CCNCCC#N)C1 258926212 573768117 /nfs/dbraw/zinc/76/81/17/573768117.db2.gz OLGKCKGGJDBUTQ-SNVBAGLBSA-N 1 3 181.283 0.831 10 30 ACEEHO C[N@H+]1CC[C@@H](CCNCCC#N)C1 258926212 573768124 /nfs/dbraw/zinc/76/81/24/573768124.db2.gz OLGKCKGGJDBUTQ-SNVBAGLBSA-N 1 3 181.283 0.831 10 30 ACEEHO C#CC[C@@H]([NH2+]C)[C@@H]1CCN(C)C1 642820170 573804722 /nfs/dbraw/zinc/80/47/22/573804722.db2.gz VWHMOFORUQHHTO-NXEZZACHSA-N 1 3 166.268 0.549 10 30 ACEEHO C#CCN(C)CCC[C@H](C)C[NH3+] 131314263 573814329 /nfs/dbraw/zinc/81/43/29/573814329.db2.gz VAKFCEJZSRSLRE-JTQLQIEISA-N 1 3 168.284 0.926 10 30 ACEEHO C[NH+]1CCC(CNCS)CC1 258964979 573831226 /nfs/dbraw/zinc/83/12/26/573831226.db2.gz UBFKDEMMNLSXEJ-UHFFFAOYSA-N 1 3 174.313 0.805 10 30 ACEEHO CN1CC[C@@H]([C@H]([NH3+])CS)C1 258160497 573847382 /nfs/dbraw/zinc/84/73/82/573847382.db2.gz NMXZWVXWGNDHEY-RNFRBKRXSA-N 1 3 160.286 0.195 10 30 ACEEHO CC[N@@H+]1CCC[C@@H](C#CCN)C1 258163696 573859077 /nfs/dbraw/zinc/85/90/77/573859077.db2.gz LCJZHFPKNOIZTE-SNVBAGLBSA-N 1 3 166.268 0.680 10 30 ACEEHO CC[N@H+]1CCC[C@@H](C#CCN)C1 258163696 573859082 /nfs/dbraw/zinc/85/90/82/573859082.db2.gz LCJZHFPKNOIZTE-SNVBAGLBSA-N 1 3 166.268 0.680 10 30 ACEEHO C=CC[N@@H+](CC)C[C@H]1COC[C@@H]1NC 131493183 573865045 /nfs/dbraw/zinc/86/50/45/573865045.db2.gz FSUORODOLRMHEZ-QWRGUYRKSA-N 1 3 198.310 0.729 10 30 ACEEHO C=CC[N@H+](CC)C[C@H]1COC[C@@H]1NC 131493183 573865054 /nfs/dbraw/zinc/86/50/54/573865054.db2.gz FSUORODOLRMHEZ-QWRGUYRKSA-N 1 3 198.310 0.729 10 30 ACEEHO C=CC[N@H+](CC)CC[C@@H]1CNCCO1 131506033 573865397 /nfs/dbraw/zinc/86/53/97/573865397.db2.gz IFHGRDUXOJBCLM-LLVKDONJSA-N 1 3 198.310 0.873 10 30 ACEEHO C=CC[N@@H+](CC)CC[C@@H]1CNCCO1 131506033 573865400 /nfs/dbraw/zinc/86/54/00/573865400.db2.gz IFHGRDUXOJBCLM-LLVKDONJSA-N 1 3 198.310 0.873 10 30 ACEEHO C=CC[N@@H+](CC)C[C@@H]1COC[C@@H]1NC 131492989 573865761 /nfs/dbraw/zinc/86/57/61/573865761.db2.gz FSUORODOLRMHEZ-MNOVXSKESA-N 1 3 198.310 0.729 10 30 ACEEHO C=CC[N@H+](CC)C[C@@H]1COC[C@@H]1NC 131492989 573865765 /nfs/dbraw/zinc/86/57/65/573865765.db2.gz FSUORODOLRMHEZ-MNOVXSKESA-N 1 3 198.310 0.729 10 30 ACEEHO NC1(C#CC2([NH3+])CCCC2)CC1 238553296 573867223 /nfs/dbraw/zinc/86/72/23/573867223.db2.gz MSIKCWNNHZGEQC-UHFFFAOYSA-N 1 3 164.252 0.753 10 30 ACEEHO C=CCN(C)CCOC1CC[NH2+]CC1 131473309 573884667 /nfs/dbraw/zinc/88/46/67/573884667.db2.gz SCVCCJYAWOPASS-UHFFFAOYSA-N 1 3 198.310 0.873 10 30 ACEEHO C=CCN(C[C@H]1COC[C@@H]1[NH3+])C(C)C 131619071 573891384 /nfs/dbraw/zinc/89/13/84/573891384.db2.gz HVNLEGDDARMWBD-QWRGUYRKSA-N 1 3 198.310 0.857 10 30 ACEEHO C#CC1=C(C)[C@H](N)C[C@H]([NH3+])C1 238185176 573915151 /nfs/dbraw/zinc/91/51/51/573915151.db2.gz GADWIYFNGPXXFI-RKDXNWHRSA-N 1 3 150.225 0.385 10 30 ACEEHO CNCC#CC[C@@H]1CCC[N@@H+]1C 258187044 573946241 /nfs/dbraw/zinc/94/62/41/573946241.db2.gz MIGSLLVZWLQRIV-SNVBAGLBSA-N 1 3 166.268 0.694 10 30 ACEEHO CNCC#CC[C@@H]1CCC[N@H+]1C 258187044 573946247 /nfs/dbraw/zinc/94/62/47/573946247.db2.gz MIGSLLVZWLQRIV-SNVBAGLBSA-N 1 3 166.268 0.694 10 30 ACEEHO C=CC[C@@H](CO)N[C@H](C)C1C[NH2+]C1 686251457 573951990 /nfs/dbraw/zinc/95/19/90/573951990.db2.gz KHRJJRYEDJFOCA-SCZZXKLOSA-N 1 3 184.283 0.121 10 30 ACEEHO C=CC[C@@H](CO)[NH2+][C@H](C)C1CNC1 686251457 573951996 /nfs/dbraw/zinc/95/19/96/573951996.db2.gz KHRJJRYEDJFOCA-SCZZXKLOSA-N 1 3 184.283 0.121 10 30 ACEEHO C=CC[C@@H](CO)N[C@@H](C)C1C[NH2+]C1 686251459 573952453 /nfs/dbraw/zinc/95/24/53/573952453.db2.gz KHRJJRYEDJFOCA-WPRPVWTQSA-N 1 3 184.283 0.121 10 30 ACEEHO C=CC[C@@H](CO)[NH2+][C@@H](C)C1CNC1 686251459 573952459 /nfs/dbraw/zinc/95/24/59/573952459.db2.gz KHRJJRYEDJFOCA-WPRPVWTQSA-N 1 3 184.283 0.121 10 30 ACEEHO C=CCN1CC[C@H](N(C)CC[NH3+])C1 259263559 573991264 /nfs/dbraw/zinc/99/12/64/573991264.db2.gz JJDZMPMDWWDISU-JTQLQIEISA-N 1 3 183.299 0.137 10 30 ACEEHO CN[C@H](CCC#N)[C@@H]1CC[N@H+](C)C1 259289228 574034508 /nfs/dbraw/zinc/03/45/08/574034508.db2.gz IQBKOZYFIASRRU-NXEZZACHSA-N 1 3 181.283 0.830 10 30 ACEEHO CN[C@H](CCC#N)[C@@H]1CC[N@@H+](C)C1 259289228 574034510 /nfs/dbraw/zinc/03/45/10/574034510.db2.gz IQBKOZYFIASRRU-NXEZZACHSA-N 1 3 181.283 0.830 10 30 ACEEHO CN[C@H](CCC#N)[C@H]1CC[N@H+](C)C1 259289232 574034663 /nfs/dbraw/zinc/03/46/63/574034663.db2.gz IQBKOZYFIASRRU-VHSXEESVSA-N 1 3 181.283 0.830 10 30 ACEEHO CN[C@H](CCC#N)[C@H]1CC[N@@H+](C)C1 259289232 574034664 /nfs/dbraw/zinc/03/46/64/574034664.db2.gz IQBKOZYFIASRRU-VHSXEESVSA-N 1 3 181.283 0.830 10 30 ACEEHO C=CCCC[C@@H](N)C(=O)NCCC[NH3+] 911647955 630806673 /nfs/dbraw/zinc/80/66/73/630806673.db2.gz KYWBRZXYMHZLGH-SECBINFHSA-N 1 3 199.298 0.135 10 30 ACEEHO C=CCCC[C@H](N)C(=O)NCCC[NH3+] 911647956 630807041 /nfs/dbraw/zinc/80/70/41/630807041.db2.gz KYWBRZXYMHZLGH-VIFPVBQESA-N 1 3 199.298 0.135 10 30 ACEEHO C=CCN(C)C[C@@H]1CC2(C[NH2+]C2)CO1 923356165 630897354 /nfs/dbraw/zinc/89/73/54/630897354.db2.gz QQLCKHWPFPYDTM-JTQLQIEISA-N 1 3 196.294 0.483 10 30 ACEEHO C=CCN(C)C[C@H]1CC2(C[NH2+]C2)CO1 923356166 630898267 /nfs/dbraw/zinc/89/82/67/630898267.db2.gz QQLCKHWPFPYDTM-SNVBAGLBSA-N 1 3 196.294 0.483 10 30 ACEEHO C=CCN1C[C@@H]2CC[NH2+]C[C@@H]2C1 923516373 630899604 /nfs/dbraw/zinc/89/96/04/630899604.db2.gz BFXHNZOQFIOXFT-VHSXEESVSA-N 1 3 166.268 0.714 10 30 ACEEHO C=C(C)C[C@@H](CO)N[C@@H](C)C1C[NH2+]C1 925772095 631052712 /nfs/dbraw/zinc/05/27/12/631052712.db2.gz QEIABWVFIFVXFI-ONGXEEELSA-N 1 3 198.310 0.511 10 30 ACEEHO C=C(C)C[C@H](CO)N[C@@H](C)C1C[NH2+]C1 925772092 631053729 /nfs/dbraw/zinc/05/37/29/631053729.db2.gz QEIABWVFIFVXFI-GXSJLCMTSA-N 1 3 198.310 0.511 10 30 ACEEHO C=C(C)C[C@@H](CO)N[C@H](C)C1C[NH2+]C1 925772093 631054641 /nfs/dbraw/zinc/05/46/41/631054641.db2.gz QEIABWVFIFVXFI-KOLCDFICSA-N 1 3 198.310 0.511 10 30 ACEEHO C=C(C)C[C@H](CO)N[C@H](C)C1C[NH2+]C1 925772094 631054993 /nfs/dbraw/zinc/05/49/93/631054993.db2.gz QEIABWVFIFVXFI-MWLCHTKSSA-N 1 3 198.310 0.511 10 30 ACEEHO C#CCCC[NH2+]C1CCNCC1 229825913 1224229661 /nfs/dbraw/zinc/22/96/61/1224229661.db2.gz MGQFAYGFXSDUJT-UHFFFAOYSA-N 1 3 166.268 0.741 10 30 ACEEHO